3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide

C26H27N7O3 — CID 134214697

IUPAC3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5cccc(C(N)=O)c5)nc43)CC2)c1
InChIInChI=1S/C26H27N7O3/c1-36-20-7-3-6-18(13-20)30-26(35)15-8-10-19(11-9-15)33-14-29-21-22(27)31-24(32-25(21)33)17-5-2-4-16(12-17)23(28)34/h2-7,12-15,19H,8-11H2,1H3,(H2,28,34)(H,30,35)(H2,27,31,32)
InChIKeyHSCVAFOCWCEHKC-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.55
Rot. Bonds6

About 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide

3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide (PubChem CID 134214697) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide.

Molecular Properties

Compound Name3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide
PubChem CID134214697
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide
SMILESCOc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5cccc(C(N)=O)c5)nc43)CC2)c1
InChIInChI=1S/C26H27N7O3/c1-36-20-7-3-6-18(13-20)30-26(35)15-8-10-19(11-9-15)33-14-29-21-22(27)31-24(32-25(21)33)17-5-2-4-16(12-17)23(28)34/h2-7,12-15,19H,8-11H2,1H3,(H2,28,34)(H,30,35)(H2,27,31,32)
InChIKeyHSCVAFOCWCEHKC-UHFFFAOYSA-N
XLogP3.55
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide?
The IUPAC name of 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide (CID 134214697) is 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide.
What is the SMILES notation for 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide?
The canonical SMILES for 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide is COc1cccc(NC(=O)C2CCC(n3cnc4c(N)nc(-c5cccc(C(N)=O)c5)nc43)CC2)c1.
What is the InChIKey of 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide?
The InChIKey is HSCVAFOCWCEHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-36-20-7-3-6-18(13-20)30-26(35)15-8-10-19(11-9-15)33-14-29-21-22(27)31-24(32-25(21)33)17-5-2-4-16(12-17)23(28)34/h2-7,12-15,19H,8-11H2,1H3,(H2,28,34)(H,30,35)(H2,27,31,32).
What are the key properties of 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide?
3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide has a molecular weight of 485.55 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-amino-9-[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]purin-2-yl]benzamide is sourced from PubChem (CID 134214697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).