bis(7-(butanoylamino)-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,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

C162H158F2N48O32 — CID 158429568

IUPACbis(7-(butanoylamino)-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,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
SMILESCC(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/2C21H20N6O4.2C21H22N6O4.2C20H20N6O4.C19H16F2N6O4.C19H18N6O4/c2*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/h2*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)/t10-,12+;10-,12-;;;;;;/m01....../s1
InChIKeyHBMJAYFBUBCHLW-XXPNSQQKSA-N
MW3327.35 g/mol
LogP15.62
Rot. Bonds46

About bis(7-(butanoylamino)-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,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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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 158429568) has the molecular formula C162H158F2N48O32 and a molecular weight of 3327.35 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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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 CID158429568
Molecular FormulaC162H158F2N48O32
Molecular Weight3327.35 g/mol
Exact Mass3325.22
IUPAC Namebis(7-(butanoylamino)-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,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
SMILESCC(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/2C21H20N6O4.2C21H22N6O4.2C20H20N6O4.C19H16F2N6O4.C19H18N6O4/c2*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/h2*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)/t10-,12+;10-,12-;;;;;;/m01....../s1
InChIKeyHBMJAYFBUBCHLW-XXPNSQQKSA-N
XLogP15.62
TPSA1104.80 Ų
H-Bond Donors32
H-Bond Acceptors48
Rotatable Bonds46
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003327.35
LogP ≤ 515.62
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1048

Analyze bis(7-(butanoylamino)-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,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

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Launch Full Analysis

Related Compounds

N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroacetyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 24872119
7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461753
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[4-(trifluoromethoxy)benzoyl]amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461868
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59462257
7-[(3-fluorobenzoyl)amino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59462302
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801898
4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801903
7-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801908
7-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801918
7-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801922
7-[(1R,4R)-5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59801938
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

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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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 158429568) is bis(7-(butanoylamino)-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,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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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 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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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 HBMJAYFBUBCHLW-XXPNSQQKSA-N. The full InChI is InChI=1S/2C21H20N6O4.2C21H22N6O4.2C20H20N6O4.C19H16F2N6O4.C19H18N6O4/c2*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/h2*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)/t10-,12+;10-,12-;;;;;;/m01....../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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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 3327.35 g/mol, XLogP of 15.62, 46 rotatable bonds, 32 hydrogen bond donors, and 48 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);7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide;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 158429568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).