2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C23H31N5O4 — CID 51653524

IUPAC2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCCCCn1c(=O)nc(OCC(=O)N[C@@H]2CCCC[C@@H]2C)c2c1ncn2Cc1ccco1
InChIInChI=1S/C23H31N5O4/c1-3-4-11-28-21-20(27(15-24-21)13-17-9-7-12-31-17)22(26-23(28)30)32-14-19(29)25-18-10-6-5-8-16(18)2/h7,9,12,15-16,18H,3-6,8,10-11,13-14H2,1-2H3,(H,25,29)/t16-,18+/m0/s1
InChIKeyNUXPIKOMGFHNQT-FUHWJXTLSA-N
MW441.53 g/mol
LogP3.11
Rot. Bonds9

About 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 51653524) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID51653524
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Name2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCCCCn1c(=O)nc(OCC(=O)N[C@@H]2CCCC[C@@H]2C)c2c1ncn2Cc1ccco1
InChIInChI=1S/C23H31N5O4/c1-3-4-11-28-21-20(27(15-24-21)13-17-9-7-12-31-17)22(26-23(28)30)32-14-19(29)25-18-10-6-5-8-16(18)2/h7,9,12,15-16,18H,3-6,8,10-11,13-14H2,1-2H3,(H,25,29)/t16-,18+/m0/s1
InChIKeyNUXPIKOMGFHNQT-FUHWJXTLSA-N
XLogP3.11
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantyl)-2-[3-butyl-7-(furan-2-ylmethyl)-2,6-dioxopurin-1-yl]acetamide
CID 3955060
2-(furan-2-ylmethylamino)-N-(2-methylcyclohexyl)acetamide
CID 54773430
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731980
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylcyclohexyl)acetamide
CID 4875317
N-[(1S,2S)-2-methylcyclohexyl]-2-naphthalen-2-yloxyacetamide
CID 2517702
2-[[4-(furan-2-ylmethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7391079
N-(2-methylcyclohexyl)-2-(2-methylquinazolin-4-yl)oxyacetamide
CID 17411616
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7173082
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7173080
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11939252
N-[(1S,2S)-2-methylcyclohexyl]-2-quinazolin-4-yloxyacetamide
CID 2693322
2-[2-(furan-2-yl)-1,3-thiazol-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 46578282

Frequently Asked Questions

What is the IUPAC name of 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 51653524) is 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide is CCCCn1c(=O)nc(OCC(=O)N[C@@H]2CCCC[C@@H]2C)c2c1ncn2Cc1ccco1.
What is the InChIKey of 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is NUXPIKOMGFHNQT-FUHWJXTLSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-3-4-11-28-21-20(27(15-24-21)13-17-9-7-12-31-17)22(26-23(28)30)32-14-19(29)25-18-10-6-5-8-16(18)2/h7,9,12,15-16,18H,3-6,8,10-11,13-14H2,1-2H3,(H,25,29)/t16-,18+/m0/s1.
What are the key properties of 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 441.53 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butyl-7-(furan-2-ylmethyl)-2-oxopurin-6-yl]oxy-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 51653524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).