4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

C24H25N7O2 — CID 134214787

IUPAC4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccncc5)nc43)CC2)c1
InChIInChI=1S/C24H25N7O2/c1-33-19-4-2-3-17(13-19)28-24(32)16-5-7-18(8-6-16)31-14-27-20-21(25)29-22(30-23(20)31)15-9-11-26-12-10-15/h2-4,9-14,16,18H,5-8H2,1H3,(H,28,32)(H2,25,29,30)
InChIKeyJLJXNSYNQKBEKE-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.85
Rot. Bonds5

About 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide

4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 134214787) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID134214787
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccncc5)nc43)CC2)c1
InChIInChI=1S/C24H25N7O2/c1-33-19-4-2-3-17(13-19)28-24(32)16-5-7-18(8-6-16)31-14-27-20-21(25)29-22(30-23(20)31)15-9-11-26-12-10-15/h2-4,9-14,16,18H,5-8H2,1H3,(H,28,32)(H2,25,29,30)
InChIKeyJLJXNSYNQKBEKE-UHFFFAOYSA-N
XLogP3.85
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (CID 134214787) is 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is COc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccncc5)nc43)CC2)c1.
What is the InChIKey of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is JLJXNSYNQKBEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-33-19-4-2-3-17(13-19)28-24(32)16-5-7-18(8-6-16)31-14-27-20-21(25)29-22(30-23(20)31)15-9-11-26-12-10-15/h2-4,9-14,16,18H,5-8H2,1H3,(H,28,32)(H2,25,29,30).
What are the key properties of 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 443.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-pyridin-4-ylpurin-9-yl)-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).