N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide

C24H27N7O2 — CID 136630567

IUPACN-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C4CCCCC4)nc32)c(C)c1
InChIInChI=1S/C24H27N7O2/c1-14-9-10-19(15(2)11-14)30-21-18(13-25-30)23(33)28-24(27-21)31-20(12-16(3)29-31)26-22(32)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,26,32)(H,27,28,33)
InChIKeyYCMMPPFMXQLIIX-UHFFFAOYSA-N
MW445.53 g/mol
LogP3.74
Rot. Bonds4

About N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide

N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide (PubChem CID 136630567) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
PubChem CID136630567
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC NameN-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide
SMILESCc1ccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C4CCCCC4)nc32)c(C)c1
InChIInChI=1S/C24H27N7O2/c1-14-9-10-19(15(2)11-14)30-21-18(13-25-30)23(33)28-24(27-21)31-20(12-16(3)29-31)26-22(32)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,26,32)(H,27,28,33)
InChIKeyYCMMPPFMXQLIIX-UHFFFAOYSA-N
XLogP3.74
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide (CID 136630567) is N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide is Cc1ccc(-n2ncc3c(=O)[nH]c(-n4nc(C)cc4NC(=O)C4CCCCC4)nc32)c(C)c1.
What is the InChIKey of N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide?
The InChIKey is YCMMPPFMXQLIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-14-9-10-19(15(2)11-14)30-21-18(13-25-30)23(33)28-24(27-21)31-20(12-16(3)29-31)26-22(32)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,26,32)(H,27,28,33).
What are the key properties of N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide?
N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide has a molecular weight of 445.53 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,4-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclohexanecarboxamide is sourced from PubChem (CID 136630567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).