3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide)

C299H265F2N85O61 — CID 157378840

About 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide)

3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide) (PubChem CID 157378840) has the molecular formula C299H265F2N85O61 and a molecular weight of 6062.94 g/mol. Its IUPAC name is 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide).

Molecular Properties

• Compound Name: 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide)
• PubChem CID: 157378840
• Molecular Formula: C299H265F2N85O61
• Molecular Weight: 6062.94 g/mol
• Exact Mass: 6059.02
• IUPAC Name: 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide)
• SMILES: CC(=O)Nc1n[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CC(=O)c1cccc(C(=O)Nc2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)c1.CC(=O)c1cccc(C(=O)Nc2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)c1.CC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CC(F)(F)C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCCCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCCCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.C[C@H]1C[C@H]1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C5CC5)c[nH]c34)cc2N1.O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5)c[nH]c34)cc2N1.O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5C(=O)O)c[nH]c34)cc2N1
• InChI: InChI=1S/3C25H20N6O5.C24H18N6O6.C23H18N6O4.C21H20N6O4.2C21H22N6O4.C20H18N6O4.C20H20N6O4.C19H16F2N6O4.2C19H18N6O4.C17H15N7O4/c2*1-13(32)15-3-2-4-16(8-15)24(34)31-18-10-26-22-21(18)28-12-29-23(22)25(35)27-9-14-5-6-19-17(7-14)30-20(33)11-36-19;1-13(32)15-4-2-3-5-16(15)24(34)31-18-10-26-22-21(18)28-12-29-23(22)25(35)27-9-14-6-7-19-17(8-14)30-20(33)11-36-19;31-18-10-36-17-6-5-12(7-15(17)29-18)8-26-23(33)21-20-19(27-11-28-21)16(9-25-20)30-22(32)13-3-1-2-4-14(13)24(34)35;30-18-11-33-17-7-6-13(8-15(17)28-18)9-25-23(32)21-20-19(26-12-27-21)16(10-24-20)29-22(31)14-4-2-1-3-5-14;1-10-4-12(10)20(29)27-14-7-22-18-17(14)24-9-25-19(18)21(30)23-6-11-2-3-15-13(5-11)26-16(28)8-31-15;2*1-2-3-4-16(28)27-14-9-22-19-18(14)24-11-25-20(19)21(30)23-8-12-5-6-15-13(7-12)26-17(29)10-31-15;27-15-8-30-14-4-1-10(5-12(14)25-15)6-22-20(29)18-17-16(23-9-24-18)13(7-21-17)26-19(28)11-2-3-11;1-2-3-15(27)26-13-8-21-18-17(13)23-10-24-19(18)20(29)22-7-11-4-5-14-12(6-11)25-16(28)9-30-14;1-19(20,21)18(30)27-11-6-22-15-14(11)24-8-25-16(15)17(29)23-5-9-2-3-12-10(4-9)26-13(28)7-31-12;2*1-2-14(26)25-12-7-20-17-16(12)22-9-23-18(17)19(28)21-6-10-3-4-13-11(5-10)24-15(27)8-29-13;1-8(25)21-16-14-13(23-24-16)15(20-7-19-14)17(27)18-5-9-2-3-11-10(4-9)22-12(26)6-28-11/h3*2-8,10,12,26H,9,11H2,1H3,(H,27,35)(H,30,33)(H,31,34);1-7,9,11,25H,8,10H2,(H,26,33)(H,29,31)(H,30,32)(H,34,35);1-8,10,12,24H,9,11H2,(H,25,32)(H,28,30)(H,29,31);2-3,5,7,9-10,12,22H,4,6,8H2,1H3,(H,23,30)(H,26,28)(H,27,29);2*5-7,9,11,22H,2-4,8,10H2,1H3,(H,23,30)(H,26,29)(H,27,28);1,4-5,7,9,11,21H,2-3,6,8H2,(H,22,29)(H,25,27)(H,26,28);4-6,8,10,21H,2-3,7,9H2,1H3,(H,22,29)(H,25,28)(H,26,27);2-4,6,8,22H,5,7H2,1H3,(H,23,29)(H,26,28)(H,27,30);2*3-5,7,9,20H,2,6,8H2,1H3,(H,21,28)(H,24,27)(H,25,26);2-4,7H,5-6H2,1H3,(H,18,27)(H,22,26)(H2,21,23,24,25)/t;;;;;10-,12+;;;;;;;;/m.....0......../s1
• InChIKey: BKQFYDAPALEJPO-CKIGOWKMSA-N
• XLogP: 28.21
• TPSA: 2034.80 Ų
• H-Bond Donors: 57
• H-Bond Acceptors: 89
• Rotatable Bonds: 78
• Heavy Atoms: 447
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6062.94
LogP ≤ 5	28.21
H-Bond Donors ≤ 5	57
H-Bond Acceptors ≤ 10	89

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide)?

The IUPAC name of 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide) (CID 157378840) is 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide).

What is the SMILES notation for 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide)?

The canonical SMILES for 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide) is CC(=O)Nc1n[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CC(=O)c1cccc(C(=O)Nc2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)c1.CC(=O)c1cccc(C(=O)Nc2c[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)c1.CC(=O)c1ccccc1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CC(F)(F)C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCCCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.CCCCC(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.C[C@H]1C[C@H]1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)C5CC5)c[nH]c34)cc2N1.O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5)c[nH]c34)cc2N1.O=C1COc2ccc(CNC(=O)c3ncnc4c(NC(=O)c5ccccc5C(=O)O)c[nH]c34)cc2N1.

What is the InChIKey of 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide)?

The InChIKey is BKQFYDAPALEJPO-CKIGOWKMSA-N. The full InChI is InChI=1S/3C25H20N6O5.C24H18N6O6.C23H18N6O4.C21H20N6O4.2C21H22N6O4.C20H18N6O4.C20H20N6O4.C19H16F2N6O4.2C19H18N6O4.C17H15N7O4/c2*1-13(32)15-3-2-4-16(8-15)24(34)31-18-10-26-22-21(18)28-12-29-23(22)25(35)27-9-14-5-6-19-17(7-14)30-20(33)11-36-19;1-13(32)15-4-2-3-5-16(15)24(34)31-18-10-26-22-21(18)28-12-29-23(22)25(35)27-9-14-6-7-19-17(8-14)30-20(33)11-36-19;31-18-10-36-17-6-5-12(7-15(17)29-18)8-26-23(33)21-20-19(27-11-28-21)16(9-25-20)30-22(32)13-3-1-2-4-14(13)24(34)35;30-18-11-33-17-7-6-13(8-15(17)28-18)9-25-23(32)21-20-19(26-12-27-21)16(10-24-20)29-22(31)14-4-2-1-3-5-14;1-10-4-12(10)20(29)27-14-7-22-18-17(14)24-9-25-19(18)21(30)23-6-11-2-3-15-13(5-11)26-16(28)8-31-15;2*1-2-3-4-16(28)27-14-9-22-19-18(14)24-11-25-20(19)21(30)23-8-12-5-6-15-13(7-12)26-17(29)10-31-15;27-15-8-30-14-4-1-10(5-12(14)25-15)6-22-20(29)18-17-16(23-9-24-18)13(7-21-17)26-19(28)11-2-3-11;1-2-3-15(27)26-13-8-21-18-17(13)23-10-24-19(18)20(29)22-7-11-4-5-14-12(6-11)25-16(28)9-30-14;1-19(20,21)18(30)27-11-6-22-15-14(11)24-8-25-16(15)17(29)23-5-9-2-3-12-10(4-9)26-13(28)7-31-12;2*1-2-14(26)25-12-7-20-17-16(12)22-9-23-18(17)19(28)21-6-10-3-4-13-11(5-10)24-15(27)8-29-13;1-8(25)21-16-14-13(23-24-16)15(20-7-19-14)17(27)18-5-9-2-3-11-10(4-9)22-12(26)6-28-11/h3*2-8,10,12,26H,9,11H2,1H3,(H,27,35)(H,30,33)(H,31,34);1-7,9,11,25H,8,10H2,(H,26,33)(H,29,31)(H,30,32)(H,34,35);1-8,10,12,24H,9,11H2,(H,25,32)(H,28,30)(H,29,31);2-3,5,7,9-10,12,22H,4,6,8H2,1H3,(H,23,30)(H,26,28)(H,27,29);2*5-7,9,11,22H,2-4,8,10H2,1H3,(H,23,30)(H,26,29)(H,27,28);1,4-5,7,9,11,21H,2-3,6,8H2,(H,22,29)(H,25,27)(H,26,28);4-6,8,10,21H,2-3,7,9H2,1H3,(H,22,29)(H,25,28)(H,26,27);2-4,6,8,22H,5,7H2,1H3,(H,23,29)(H,26,28)(H,27,30);2*3-5,7,9,20H,2,6,8H2,1H3,(H,21,28)(H,24,27)(H,25,26);2-4,7H,5-6H2,1H3,(H,18,27)(H,22,26)(H2,21,23,24,25)/t;;;;;10-,12+;;;;;;;;/m.....0......../s1.

What are the key properties of 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide)?

3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide) has a molecular weight of 6062.94 g/mol, XLogP of 28.21, 78 rotatable bonds, 57 hydrogen bond donors, and 89 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;7-[(2-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;bis(7-[(3-acetylbenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(cyclopropanecarbonylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]benzoic acid;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide) is sourced from PubChem (CID 157378840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).