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

C23H17ClFN7O4 — CID 91195152

IUPAC3-[(3-chloro-4-fluorobenzoyl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCn1nc2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc2c1NC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H17ClFN7O4/c1-32-21(30-22(34)12-3-4-14(25)13(24)7-12)19-18(31-32)20(28-10-27-19)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,30,34)
InChIKeyRWTRSCKFIYSJIP-UHFFFAOYSA-N
MW509.89 g/mol
LogP2.67
Rot. Bonds5

About 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

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 (PubChem CID 91195152) has the molecular formula C23H17ClFN7O4 and a molecular weight of 509.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorobenzoyl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID91195152
Molecular FormulaC23H17ClFN7O4
Molecular Weight509.89 g/mol
Exact Mass509.10
IUPAC Name3-[(3-chloro-4-fluorobenzoyl)amino]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCn1nc2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc2c1NC(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H17ClFN7O4/c1-32-21(30-22(34)12-3-4-14(25)13(24)7-12)19-18(31-32)20(28-10-27-19)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,30,34)
InChIKeyRWTRSCKFIYSJIP-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]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

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
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
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
[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030
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
4-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]benzamide
CID 110738398
7-benzamido-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59461511
N-[(4-fluorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53013560
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
3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
CID 160950216
7-(2,2-dimethylpropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 59460934

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc2c1NC(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is RWTRSCKFIYSJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN7O4/c1-32-21(30-22(34)12-3-4-14(25)13(24)7-12)19-18(31-32)20(28-10-27-19)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,30,34).
What are the key properties of 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?
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 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]-2-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91195152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).