7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide

C27H23N5O5 — CID 157268889

IUPAC7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2cn(C)c3c(C(=O)NCc4ccc5c(c4)CC(=O)CO5)ncnc23)cc1
InChIInChI=1S/C27H23N5O5/c1-15(33)17-4-6-18(7-5-17)26(35)31-21-12-32(2)25-23(21)29-14-30-24(25)27(36)28-11-16-3-8-22-19(9-16)10-20(34)13-37-22/h3-9,12,14H,10-11,13H2,1-2H3,(H,28,36)(H,31,35)
InChIKeyRIKULGFPKWJESD-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.86
Rot. Bonds6

About 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 157268889) has the molecular formula C27H23N5O5 and a molecular weight of 497.51 g/mol. Its IUPAC name is 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID157268889
Molecular FormulaC27H23N5O5
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(C(=O)Nc2cn(C)c3c(C(=O)NCc4ccc5c(c4)CC(=O)CO5)ncnc23)cc1
InChIInChI=1S/C27H23N5O5/c1-15(33)17-4-6-18(7-5-17)26(35)31-21-12-32(2)25-23(21)29-14-30-24(25)27(36)28-11-16-3-8-22-19(9-16)10-20(34)13-37-22/h3-9,12,14H,10-11,13H2,1-2H3,(H,28,36)(H,31,35)
InChIKeyRIKULGFPKWJESD-UHFFFAOYSA-N
XLogP2.86
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-[(3-chloro-4-fluorophenyl)methylamino]-5-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 71172843
3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 160690308
7-N,7-N-dimethyl-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 160874817
7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91349676
3-[(3-chloro-4-fluorobenzoyl)amino]-1-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91046818
3-[(5-acetyl-2,3-dihydro-1H-inden-1-yl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461215
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
7-N-[(4-acetyl-3-fluorophenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 161242004
N-[(3-chloro-4-fluorophenyl)methyl]-7-(cyclohexylmethylamino)-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91477788
3-[(3-chloro-4-fluorobenzoyl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 91195152
tert-butyl 2-[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]acetate
CID 158528928
3-fluoro-7-N-(2-oxobutyl)-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 157429466

Frequently Asked Questions

What is the IUPAC name of 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 157268889) is 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide is CC(=O)c1ccc(C(=O)Nc2cn(C)c3c(C(=O)NCc4ccc5c(c4)CC(=O)CO5)ncnc23)cc1.
What is the InChIKey of 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is RIKULGFPKWJESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5/c1-15(33)17-4-6-18(7-5-17)26(35)31-21-12-32(2)25-23(21)29-14-30-24(25)27(36)28-11-16-3-8-22-19(9-16)10-20(34)13-37-22/h3-9,12,14H,10-11,13H2,1-2H3,(H,28,36)(H,31,35).
What are the key properties of 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 157268889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).