3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C23H20N6O4S — CID 160690308

IUPAC3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5c(c4)CC(=O)CO5)ncnc23)s1
InChIInChI=1S/C23H20N6O4S/c1-12(30)18-5-3-16(34-18)9-24-22-20-19(28-29-22)21(27-11-26-20)23(32)25-8-13-2-4-17-14(6-13)7-15(31)10-33-17/h2-6,11H,7-10H2,1H3,(H,25,32)(H2,24,28,29)
InChIKeyRWOJZKMXGKSNJQ-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.66
Rot. Bonds7

About 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 160690308) has the molecular formula C23H20N6O4S and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID160690308
Molecular FormulaC23H20N6O4S
Molecular Weight476.52 g/mol
Exact Mass476.13
IUPAC Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5c(c4)CC(=O)CO5)ncnc23)s1
InChIInChI=1S/C23H20N6O4S/c1-12(30)18-5-3-16(34-18)9-24-22-20-19(28-29-22)21(27-11-26-20)23(32)25-8-13-2-4-17-14(6-13)7-15(31)10-33-17/h2-6,11H,7-10H2,1H3,(H,25,32)(H2,24,28,29)
InChIKeyRWOJZKMXGKSNJQ-UHFFFAOYSA-N
XLogP2.66
TPSA138.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(5-acetylthiophen-2-yl)methylamino]-N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 71016362
(1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 159013587
7-[(4-acetylbenzoyl)amino]-5-methyl-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 157268889
3-(cyclohexylmethylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59462042
N-[(4-fluoro-3-methylphenyl)methyl]-3-[1-(3-methylidene-4H-chromen-6-yl)ethylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 160690310
5-[[[3-fluoro-5-[(3-oxo-4H-chromen-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]thiophene-2-carboxylic acid
CID 146788188
N-[5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59462438
4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 91445560
N-[(3-chloro-4-fluorophenyl)methyl]-3-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461897
3-[(4-acetylcyclohexyl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 59461416
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]benzenesulfonic acid
CID 59461178
7-N,7-N-dimethyl-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 160874817

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 160690308) is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5c(c4)CC(=O)CO5)ncnc23)s1.
What is the InChIKey of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is RWOJZKMXGKSNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O4S/c1-12(30)18-5-3-16(34-18)9-24-22-20-19(28-29-22)21(27-11-26-20)23(32)25-8-13-2-4-17-14(6-13)7-15(31)10-33-17/h2-6,11H,7-10H2,1H3,(H,25,32)(H2,24,28,29).
What are the key properties of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-chromen-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 160690308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).