2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one

C18H21N5O2 — CID 155524826

IUPAC2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one
SMILESCn1c(=O)n(C2CCC(O)CC2)c2nc(Nc3ccccc3)ncc21
InChIInChI=1S/C18H21N5O2/c1-22-15-11-19-17(20-12-5-3-2-4-6-12)21-16(15)23(18(22)25)13-7-9-14(24)10-8-13/h2-6,11,13-14,24H,7-10H2,1H3,(H,19,20,21)
InChIKeyHGNNONNHILOHLR-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.35
Rot. Bonds3

About 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one

2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one (PubChem CID 155524826) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one.

Molecular Properties

Compound Name2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one
PubChem CID155524826
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one
SMILESCn1c(=O)n(C2CCC(O)CC2)c2nc(Nc3ccccc3)ncc21
InChIInChI=1S/C18H21N5O2/c1-22-15-11-19-17(20-12-5-3-2-4-6-12)21-16(15)23(18(22)25)13-7-9-14(24)10-8-13/h2-6,11,13-14,24H,7-10H2,1H3,(H,19,20,21)
InChIKeyHGNNONNHILOHLR-UHFFFAOYSA-N
XLogP2.35
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one?
The IUPAC name of 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one (CID 155524826) is 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one.
What is the SMILES notation for 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one?
The canonical SMILES for 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one is Cn1c(=O)n(C2CCC(O)CC2)c2nc(Nc3ccccc3)ncc21.
What is the InChIKey of 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one?
The InChIKey is HGNNONNHILOHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-22-15-11-19-17(20-12-5-3-2-4-6-12)21-16(15)23(18(22)25)13-7-9-14(24)10-8-13/h2-6,11,13-14,24H,7-10H2,1H3,(H,19,20,21).
What are the key properties of 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one?
2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one has a molecular weight of 339.40 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-(4-hydroxycyclohexyl)-7-methylpurin-8-one is sourced from PubChem (CID 155524826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).