9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one

C24H32N6O3 — CID 56973724

IUPAC9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one
SMILESCOc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChIKeyYUKWVHPTFRQHMF-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.47
Rot. Bonds6

About 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one

9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one (PubChem CID 56973724) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one.

Molecular Properties

Compound Name9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one
PubChem CID56973724
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one
SMILESCOc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C
InChIInChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
InChIKeyYUKWVHPTFRQHMF-UHFFFAOYSA-N
XLogP3.47
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one?
The IUPAC name of 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one (CID 56973724) is 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one.
What is the SMILES notation for 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one?
The canonical SMILES for 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one is COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C.
What is the InChIKey of 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one?
The InChIKey is YUKWVHPTFRQHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27).
What are the key properties of 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one?
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one has a molecular weight of 452.56 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one is sourced from PubChem (CID 56973724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).