3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C28H33N7O2 — CID 155544395

IUPAC3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nc(-c3ccc(N4CCOCC4)cc3)nc3c2ncn3C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C28H33N7O2/c1-18-15-19(2)31-28(36)23(18)16-29-26-24-27(35(17-30-24)22-5-3-4-6-22)33-25(32-26)20-7-9-21(10-8-20)34-11-13-37-14-12-34/h7-10,15,17,22H,3-6,11-14,16H2,1-2H3,(H,31,36)(H,29,32,33)
InChIKeyLTRNYLSELKZPDS-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.36
Rot. Bonds6

About 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 155544395) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID155544395
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nc(-c3ccc(N4CCOCC4)cc3)nc3c2ncn3C2CCCC2)c(=O)[nH]1
InChIInChI=1S/C28H33N7O2/c1-18-15-19(2)31-28(36)23(18)16-29-26-24-27(35(17-30-24)22-5-3-4-6-22)33-25(32-26)20-7-9-21(10-8-20)34-11-13-37-14-12-34/h7-10,15,17,22H,3-6,11-14,16H2,1-2H3,(H,31,36)(H,29,32,33)
InChIKeyLTRNYLSELKZPDS-UHFFFAOYSA-N
XLogP4.36
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 155544395) is 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CNc2nc(-c3ccc(N4CCOCC4)cc3)nc3c2ncn3C2CCCC2)c(=O)[nH]1.
What is the InChIKey of 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is LTRNYLSELKZPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-18-15-19(2)31-28(36)23(18)16-29-26-24-27(35(17-30-24)22-5-3-4-6-22)33-25(32-26)20-7-9-21(10-8-20)34-11-13-37-14-12-34/h7-10,15,17,22H,3-6,11-14,16H2,1-2H3,(H,31,36)(H,29,32,33).
What are the key properties of 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 499.62 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[9-cyclopentyl-2-(4-morpholin-4-ylphenyl)purin-6-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 155544395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).