7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C27H25N7O5 — CID 24872582

IUPAC7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1
InChIInChI=1S/C27H25N7O5/c1-33(2)27(38)18-6-3-16(4-7-18)13-29-26(37)21-12-20(31-23-9-10-30-34(21)23)25(36)28-14-17-5-8-22-19(11-17)32-24(35)15-39-22/h3-12H,13-15H2,1-2H3,(H,28,36)(H,29,37)(H,32,35)
InChIKeyXWLCLDPVMBOTAD-UHFFFAOYSA-N
MW527.54 g/mol
LogP1.62
Rot. Bonds7

About 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 24872582) has the molecular formula C27H25N7O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID24872582
Molecular FormulaC27H25N7O5
Molecular Weight527.54 g/mol
Exact Mass527.19
IUPAC Name7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1
InChIInChI=1S/C27H25N7O5/c1-33(2)27(38)18-6-3-16(4-7-18)13-29-26(37)21-12-20(31-23-9-10-30-34(21)23)25(36)28-14-17-5-8-22-19(11-17)32-24(35)15-39-22/h3-12H,13-15H2,1-2H3,(H,28,36)(H,29,37)(H,32,35)
InChIKeyXWLCLDPVMBOTAD-UHFFFAOYSA-N
XLogP1.62
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.54
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Related Compounds

7-N-[(3-acetyl-4-fluorophenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462813
5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-(piperidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70309805
1,4-dimethyl-4-[[[5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 70321755
7-carbamimidoyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 143680102
7-N-[(4-fluorocuban-1-yl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143587613
7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461132
7-N-[(1R)-2-amino-1-(4-methylphenyl)-2-oxoethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70947523
7-N-[(4-carbamoylphenyl)methyl]-3-fluoro-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462398
7-N,7-N-dimethyl-5-N-[(3-oxo-4H-chromen-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 160874817
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a][1,3,5]triazine-2-carboxylic acid
CID 91490046
5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91322133
N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-(triazolo[4,5-b]pyridin-3-yloxy)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 25057416

Frequently Asked Questions

What is the IUPAC name of 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 24872582) is 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CN(C)C(=O)c1ccc(CNC(=O)c2cc(C(=O)NCc3ccc4c(c3)NC(=O)CO4)nc3ccnn23)cc1.
What is the InChIKey of 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is XWLCLDPVMBOTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O5/c1-33(2)27(38)18-6-3-16(4-7-18)13-29-26(37)21-12-20(31-23-9-10-30-34(21)23)25(36)28-14-17-5-8-22-19(11-17)32-24(35)15-39-22/h3-12H,13-15H2,1-2H3,(H,28,36)(H,29,37)(H,32,35).
What are the key properties of 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 527.54 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[[4-(dimethylcarbamoyl)phenyl]methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 24872582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).