4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

C25H27N7O3 — CID 134214617

IUPAC4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccnc(OC)c5)nc43)CC2)c1
InChIInChI=1S/C25H27N7O3/c1-34-19-5-3-4-17(13-19)29-25(33)15-6-8-18(9-7-15)32-14-28-21-22(26)30-23(31-24(21)32)16-10-11-27-20(12-16)35-2/h3-5,10-15,18H,6-9H2,1-2H3,(H,29,33)(H2,26,30,31)
InChIKeyGCJSQEHIFJGTEX-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.86
Rot. Bonds6

About 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 134214617) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID134214617
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccnc(OC)c5)nc43)CC2)c1
InChIInChI=1S/C25H27N7O3/c1-34-19-5-3-4-17(13-19)29-25(33)15-6-8-18(9-7-15)32-14-28-21-22(26)30-23(31-24(21)32)16-10-11-27-20(12-16)35-2/h3-5,10-15,18H,6-9H2,1-2H3,(H,29,33)(H2,26,30,31)
InChIKeyGCJSQEHIFJGTEX-UHFFFAOYSA-N
XLogP3.86
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (CID 134214617) is 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is COc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccnc(OC)c5)nc43)CC2)c1.
What is the InChIKey of 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is GCJSQEHIFJGTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-34-19-5-3-4-17(13-19)29-25(33)15-6-8-18(9-7-15)32-14-28-21-22(26)30-23(31-24(21)32)16-10-11-27-20(12-16)35-2/h3-5,10-15,18H,6-9H2,1-2H3,(H,29,33)(H2,26,30,31).
What are the key properties of 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(2-methoxy-4-pyridinyl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).