bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C187H189F2N55O37 — CID 160625382

IUPACbis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESC.CC(C)(C)NC(=O)CCC(=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.CCCC(=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.C[C@H]1C[C@H]1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C24H27N7O5.2C21H20N6O4.2C21H22N6O4.2C20H20N6O4.C19H16F2N6O4.C19H18N6O4.CH4/c1-24(2,3)31-18(33)7-6-17(32)30-15-10-25-21-20(15)27-12-28-22(21)23(35)26-9-13-4-5-16-14(8-13)29-19(34)11-36-16;2*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;2*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;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;/h4-5,8,10,12,25H,6-7,9,11H2,1-3H3,(H,26,35)(H,29,34)(H,30,32)(H,31,33);2*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);2*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);3-5,7,9,20H,2,6,8H2,1H3,(H,21,28)(H,24,27)(H,25,26);1H4/t;10-,12+;10-,12-;;;;;;;/m.01......./s1
InChIKeyRHFQLSWHQICQMN-NXSRWCGSSA-N
MW3836.91 g/mol
LogP18.10
Rot. Bonds53

About bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 160625382) has the molecular formula C187H189F2N55O37 and a molecular weight of 3836.91 g/mol. Its IUPAC name is bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Namebis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID160625382
Molecular FormulaC187H189F2N55O37
Molecular Weight3836.91 g/mol
Exact Mass3834.46
IUPAC Namebis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESC.CC(C)(C)NC(=O)CCC(=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.CCCC(=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.C[C@H]1C[C@H]1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C24H27N7O5.2C21H20N6O4.2C21H22N6O4.2C20H20N6O4.C19H16F2N6O4.C19H18N6O4.CH4/c1-24(2,3)31-18(33)7-6-17(32)30-15-10-25-21-20(15)27-12-28-22(21)23(35)26-9-13-4-5-16-14(8-13)29-19(34)11-36-16;2*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;2*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;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;/h4-5,8,10,12,25H,6-7,9,11H2,1-3H3,(H,26,35)(H,29,34)(H,30,32)(H,31,33);2*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);2*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);3-5,7,9,20H,2,6,8H2,1H3,(H,21,28)(H,24,27)(H,25,26);1H4/t;10-,12+;10-,12-;;;;;;;/m.01......./s1
InChIKeyRHFQLSWHQICQMN-NXSRWCGSSA-N
XLogP18.10
TPSA1272.00 Ų
H-Bond Donors37
H-Bond Acceptors55
Rotatable Bonds53
Heavy Atoms281
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003836.91
LogP ≤ 518.10
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1055

Analyze bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
trans-methyl (1R,2R)-2-[[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]carbamoyl]cyclobutane-1-carboxylate
CID 59461599
7-acetamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;7-amino-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 158710592
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
N-ethylbutan-1-amine;4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 159458721
7-N,7-N-dimethyl-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802156
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
CID 25142543
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[2-(trifluoromethoxy)phenyl]sulfonylamino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59802520
7-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801959
7-[3-(hydroxyamino)-3-methylbutanoyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24802572
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethoxy)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801940
7-N-(3-methylbutyl)-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802034

Frequently Asked Questions

What is the IUPAC name of bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 160625382) is bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);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 bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is C.CC(C)(C)NC(=O)CCC(=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.CCCC(=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.C[C@H]1C[C@H]1C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.
What is the InChIKey of bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is RHFQLSWHQICQMN-NXSRWCGSSA-N. The full InChI is InChI=1S/C24H27N7O5.2C21H20N6O4.2C21H22N6O4.2C20H20N6O4.C19H16F2N6O4.C19H18N6O4.CH4/c1-24(2,3)31-18(33)7-6-17(32)30-15-10-25-21-20(15)27-12-28-22(21)23(35)26-9-13-4-5-16-14(8-13)29-19(34)11-36-16;2*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;2*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;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;/h4-5,8,10,12,25H,6-7,9,11H2,1-3H3,(H,26,35)(H,29,34)(H,30,32)(H,31,33);2*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);2*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);3-5,7,9,20H,2,6,8H2,1H3,(H,21,28)(H,24,27)(H,25,26);1H4/t;10-,12+;10-,12-;;;;;;;/m.01......./s1.
What are the key properties of bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(propanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);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 3836.91 g/mol, XLogP of 18.10, 53 rotatable bonds, 37 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-(butanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);N'-tert-butyl-N-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]butanediamide;7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;methane;7-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-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;bis(N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(pentanoylamino)-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide);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 160625382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).