4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

C22H24N8O2 — CID 134214819

IUPAC4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccn[nH]5)nc43)CC2)c1
InChIInChI=1S/C22H24N8O2/c1-32-16-4-2-3-14(11-16)26-22(31)13-5-7-15(8-6-13)30-12-24-18-19(23)27-20(28-21(18)30)17-9-10-25-29-17/h2-4,9-13,15H,5-8H2,1H3,(H,25,29)(H,26,31)(H2,23,27,28)
InChIKeyUJDXSVSURFGMCK-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.18
Rot. Bonds5

About 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 134214819) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID134214819
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccn[nH]5)nc43)CC2)c1
InChIInChI=1S/C22H24N8O2/c1-32-16-4-2-3-14(11-16)26-22(31)13-5-7-15(8-6-13)30-12-24-18-19(23)27-20(28-21(18)30)17-9-10-25-29-17/h2-4,9-13,15H,5-8H2,1H3,(H,25,29)(H,26,31)(H2,23,27,28)
InChIKeyUJDXSVSURFGMCK-UHFFFAOYSA-N
XLogP3.18
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (CID 134214819) is 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is COc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccn[nH]5)nc43)CC2)c1.
What is the InChIKey of 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is UJDXSVSURFGMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-32-16-4-2-3-14(11-16)26-22(31)13-5-7-15(8-6-13)30-12-24-18-19(23)27-20(28-21(18)30)17-9-10-25-29-17/h2-4,9-13,15H,5-8H2,1H3,(H,25,29)(H,26,31)(H2,23,27,28).
What are the key properties of 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 432.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(1H-pyrazol-5-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).