9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one

C19H23N5O2 — CID 155520541

IUPAC9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one
SMILESCc1ccccc1Nc1ncc2c(n1)n(C1CCC(O)CC1)c(=O)n2C
InChIInChI=1S/C19H23N5O2/c1-12-5-3-4-6-15(12)21-18-20-11-16-17(22-18)24(19(26)23(16)2)13-7-9-14(25)10-8-13/h3-6,11,13-14,25H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyQAYIZDNHPZUXGB-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.66
Rot. Bonds3

About 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one

9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one (PubChem CID 155520541) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one.

Molecular Properties

Compound Name9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one
PubChem CID155520541
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one
SMILESCc1ccccc1Nc1ncc2c(n1)n(C1CCC(O)CC1)c(=O)n2C
InChIInChI=1S/C19H23N5O2/c1-12-5-3-4-6-15(12)21-18-20-11-16-17(22-18)24(19(26)23(16)2)13-7-9-14(25)10-8-13/h3-6,11,13-14,25H,7-10H2,1-2H3,(H,20,21,22)
InChIKeyQAYIZDNHPZUXGB-UHFFFAOYSA-N
XLogP2.66
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one?
The IUPAC name of 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one (CID 155520541) is 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one.
What is the SMILES notation for 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one?
The canonical SMILES for 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one is Cc1ccccc1Nc1ncc2c(n1)n(C1CCC(O)CC1)c(=O)n2C.
What is the InChIKey of 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one?
The InChIKey is QAYIZDNHPZUXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12-5-3-4-6-15(12)21-18-20-11-16-17(22-18)24(19(26)23(16)2)13-7-9-14(25)10-8-13/h3-6,11,13-14,25H,7-10H2,1-2H3,(H,20,21,22).
What are the key properties of 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one?
9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one has a molecular weight of 353.43 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-hydroxycyclohexyl)-7-methyl-2-(2-methylanilino)purin-8-one is sourced from PubChem (CID 155520541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).