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

C23H17ClFN7O4 — CID 91046818

IUPAC3-[(3-chloro-4-fluorobenzoyl)amino]-1-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCn1nc(NC(=O)c2ccc(F)c(Cl)c2)c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c21
InChIInChI=1S/C23H17ClFN7O4/c1-32-20-18(21(31-32)30-22(34)12-3-4-14(25)13(24)7-12)27-10-28-19(20)23(35)26-8-11-2-5-16-15(6-11)29-17(33)9-36-16/h2-7,10H,8-9H2,1H3,(H,26,35)(H,29,33)(H,30,31,34)
InChIKeyUCZKZPOULZYEHY-UHFFFAOYSA-N
MW509.89 g/mol
LogP2.67
Rot. Bonds5

About 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

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 (PubChem CID 91046818) has the molecular formula C23H17ClFN7O4 and a molecular weight of 509.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorobenzoyl)amino]-1-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID91046818
Molecular FormulaC23H17ClFN7O4
Molecular Weight509.89 g/mol
Exact Mass509.10
IUPAC Name3-[(3-chloro-4-fluorobenzoyl)amino]-1-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCn1nc(NC(=O)c2ccc(F)c(Cl)c2)c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c21
InChIInChI=1S/C23H17ClFN7O4/c1-32-20-18(21(31-32)30-22(34)12-3-4-14(25)13(24)7-12)27-10-28-19(20)23(35)26-8-11-2-5-16-15(6-11)29-17(33)9-36-16/h2-7,10H,8-9H2,1H3,(H,26,35)(H,29,33)(H,30,31,34)
InChIKeyUCZKZPOULZYEHY-UHFFFAOYSA-N
XLogP2.67
TPSA140.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.89
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
3-(chloroamino)-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
CID 158015491
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
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
1-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
CID 91590870
tert-butyl N-[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]carbamate
CID 91042089
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
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
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934
7-N-[(2-fluorophenyl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59802136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc(NC(=O)c2ccc(F)c(Cl)c2)c2ncnc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)c21.
What is the InChIKey of 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?
The InChIKey is UCZKZPOULZYEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O4/c1-32-20-18(21(31-32)30-22(34)12-3-4-14(25)13(24)7-12)27-10-28-19(20)23(35)26-8-11-2-5-16-15(6-11)29-17(33)9-36-16/h2-7,10H,8-9H2,1H3,(H,26,35)(H,29,33)(H,30,31,34).
What are the key properties of 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?
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 has a molecular weight of 509.89 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91046818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).