4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide

C26H35N7O3 — CID 67159686

IUPAC4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
SMILESCOc1cc(C(=O)NCCN2CCCCC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C26H35N7O3/c1-31-21-17-28-25(30-23(21)33(26(31)35)19-8-4-5-9-19)29-20-11-10-18(16-22(20)36-2)24(34)27-12-15-32-13-6-3-7-14-32/h10-11,16-17,19H,3-9,12-15H2,1-2H3,(H,27,34)(H,28,29,30)
InChIKeyHQFWHLSEAMQIGC-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.21
Rot. Bonds8

About 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide

4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 67159686) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID67159686
Molecular FormulaC26H35N7O3
Molecular Weight493.61 g/mol
Exact Mass493.28
IUPAC Name4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide
SMILESCOc1cc(C(=O)NCCN2CCCCC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C26H35N7O3/c1-31-21-17-28-25(30-23(21)33(26(31)35)19-8-4-5-9-19)29-20-11-10-18(16-22(20)36-2)24(34)27-12-15-32-13-6-3-7-14-32/h10-11,16-17,19H,3-9,12-15H2,1-2H3,(H,27,34)(H,28,29,30)
InChIKeyHQFWHLSEAMQIGC-UHFFFAOYSA-N
XLogP3.21
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide (CID 67159686) is 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide is COc1cc(C(=O)NCCN2CCCCC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C.
What is the InChIKey of 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is HQFWHLSEAMQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-31-21-17-28-25(30-23(21)33(26(31)35)19-8-4-5-9-19)29-20-11-10-18(16-22(20)36-2)24(34)27-12-15-32-13-6-3-7-14-32/h10-11,16-17,19H,3-9,12-15H2,1-2H3,(H,27,34)(H,28,29,30).
What are the key properties of 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide?
4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 493.61 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-cyclopentyl-7-methyl-8-oxopurin-2-yl)amino]-3-methoxy-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 67159686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).