N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

C24H22FN7O3 — CID 91557534

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCc1cc(CNC(=O)c2ncnc3c(NCc4ccc5c(c4)NC(=O)CO5)nn(C)c23)ccc1F
InChIInChI=1S/C24H22FN7O3/c1-13-7-14(3-5-16(13)25)10-27-24(34)21-22-20(28-12-29-21)23(31-32(22)2)26-9-15-4-6-18-17(8-15)30-19(33)11-35-18/h3-8,12H,9-11H2,1-2H3,(H,26,31)(H,27,34)(H,30,33)
InChIKeyYPHSBVJMVYFPHU-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.68
Rot. Bonds6

About N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide

N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 91557534) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID91557534
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCc1cc(CNC(=O)c2ncnc3c(NCc4ccc5c(c4)NC(=O)CO5)nn(C)c23)ccc1F
InChIInChI=1S/C24H22FN7O3/c1-13-7-14(3-5-16(13)25)10-27-24(34)21-22-20(28-12-29-21)23(31-32(22)2)26-9-15-4-6-18-17(8-15)30-19(33)11-35-18/h3-8,12H,9-11H2,1-2H3,(H,26,31)(H,27,34)(H,30,33)
InChIKeyYPHSBVJMVYFPHU-UHFFFAOYSA-N
XLogP2.68
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

3-fluoro-7-N,7-N-dimethyl-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 12001966
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
3-fluoro-7-N-[(4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 24872120
3-fluoro-7-methyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055581
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055582
7-(4-tert-butyl-5-oxo-1,3,4-oxadiazol-2-yl)-3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055583
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055852
7-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25055854
3-fluoro-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-[(2,2,2-trifluoroethylamino)carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25056380
methyl 3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 25057678
tert-butyl (2S)-2-[[3-fluoro-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]propanoate
CID 59460585
7-N-[(2S)-1-[(1-acetylazetidin-3-yl)amino]-1-oxopropan-2-yl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460586

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 91557534) is N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is Cc1cc(CNC(=O)c2ncnc3c(NCc4ccc5c(c4)NC(=O)CO5)nn(C)c23)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is YPHSBVJMVYFPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-13-7-14(3-5-16(13)25)10-27-24(34)21-22-20(28-12-29-21)23(31-32(22)2)26-9-15-4-6-18-17(8-15)30-19(33)11-35-18/h3-8,12H,9-11H2,1-2H3,(H,26,31)(H,27,34)(H,30,33).
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide?
N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]pyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 91557534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).