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

C26H26N8O2 — CID 134214701

IUPAC4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccc6cn[nH]c6c5)nc43)CC2)c1
InChIInChI=1S/C26H26N8O2/c1-36-20-4-2-3-18(12-20)30-26(35)15-7-9-19(10-8-15)34-14-28-22-23(27)31-24(32-25(22)34)16-5-6-17-13-29-33-21(17)11-16/h2-6,11-15,19H,7-10H2,1H3,(H,29,33)(H,30,35)(H2,27,31,32)
InChIKeyALCDWWSQNUKESD-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.33
Rot. Bonds5

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

4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 134214701) has the molecular formula C26H26N8O2 and a molecular weight of 482.55 g/mol. Its IUPAC name is 4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
PubChem CID134214701
Molecular FormulaC26H26N8O2
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccc6cn[nH]c6c5)nc43)CC2)c1
InChIInChI=1S/C26H26N8O2/c1-36-20-4-2-3-18(12-20)30-26(35)15-7-9-19(10-8-15)34-14-28-22-23(27)31-24(32-25(22)34)16-5-6-17-13-29-33-21(17)11-16/h2-6,11-15,19H,7-10H2,1H3,(H,29,33)(H,30,35)(H2,27,31,32)
InChIKeyALCDWWSQNUKESD-UHFFFAOYSA-N
XLogP4.33
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.33
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-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide (CID 134214701) is 4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is COc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5ccc6cn[nH]c6c5)nc43)CC2)c1.
What is the InChIKey of 4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is ALCDWWSQNUKESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O2/c1-36-20-4-2-3-18(12-20)30-26(35)15-7-9-19(10-8-15)34-14-28-22-23(27)31-24(32-25(22)34)16-5-6-17-13-29-33-21(17)11-16/h2-6,11-15,19H,7-10H2,1H3,(H,29,33)(H,30,35)(H2,27,31,32).
What are the key properties of 4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide?
4-[6-amino-2-(1H-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 4.33, 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-indazol-6-yl)purin-9-yl]-N-(3-methoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 134214701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).