1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide

C27H25N7O2 — CID 175633752

IUPAC1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C5CC5)nc43)cc2)n1
InChIInChI=1S/C27H25N7O2/c1-32(2)26(35)22-13-14-34(31-22)19-11-7-17(8-12-19)16-33-25-23(29-27(33)36)15-28-24(30-25)21-6-4-3-5-20(21)18-9-10-18/h3-8,11-15,18H,9-10,16H2,1-2H3,(H,29,36)
InChIKeyRBISLFIPGCQCKK-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.60
Rot. Bonds6

About 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide

1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide (PubChem CID 175633752) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
PubChem CID175633752
Molecular FormulaC27H25N7O2
Molecular Weight479.54 g/mol
Exact Mass479.21
IUPAC Name1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide
SMILESCN(C)C(=O)c1ccn(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C5CC5)nc43)cc2)n1
InChIInChI=1S/C27H25N7O2/c1-32(2)26(35)22-13-14-34(31-22)19-11-7-17(8-12-19)16-33-25-23(29-27(33)36)15-28-24(30-25)21-6-4-3-5-20(21)18-9-10-18/h3-8,11-15,18H,9-10,16H2,1-2H3,(H,29,36)
InChIKeyRBISLFIPGCQCKK-UHFFFAOYSA-N
XLogP3.60
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide?
The IUPAC name of 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide (CID 175633752) is 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide is CN(C)C(=O)c1ccn(-c2ccc(Cn3c(=O)[nH]c4cnc(-c5ccccc5C5CC5)nc43)cc2)n1.
What is the InChIKey of 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide?
The InChIKey is RBISLFIPGCQCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-32(2)26(35)22-13-14-34(31-22)19-11-7-17(8-12-19)16-33-25-23(29-27(33)36)15-28-24(30-25)21-6-4-3-5-20(21)18-9-10-18/h3-8,11-15,18H,9-10,16H2,1-2H3,(H,29,36).
What are the key properties of 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide?
1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(2-cyclopropylphenyl)-8-oxo-7H-purin-9-yl]methyl]phenyl]-N,N-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 175633752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).