1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one

C25H26ClN5O — CID 171627428

IUPAC1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccnc(Nc2ncc(Cl)c(-c3cccc(C4CCCCC4)c3)n2)c1
InChIInChI=1S/C25H26ClN5O/c26-21-16-28-25(29-22-15-20(11-12-27-22)31-13-5-10-23(31)32)30-24(21)19-9-4-8-18(14-19)17-6-2-1-3-7-17/h4,8-9,11-12,14-17H,1-3,5-7,10,13H2,(H,27,28,29,30)
InChIKeySHSMRFAFUFJLQA-UHFFFAOYSA-N
MW447.97 g/mol
LogP6.11
Rot. Bonds5

About 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one

1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one (PubChem CID 171627428) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one
PubChem CID171627428
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1ccnc(Nc2ncc(Cl)c(-c3cccc(C4CCCCC4)c3)n2)c1
InChIInChI=1S/C25H26ClN5O/c26-21-16-28-25(29-22-15-20(11-12-27-22)31-13-5-10-23(31)32)30-24(21)19-9-4-8-18(14-19)17-6-2-1-3-7-17/h4,8-9,11-12,14-17H,1-3,5-7,10,13H2,(H,27,28,29,30)
InChIKeySHSMRFAFUFJLQA-UHFFFAOYSA-N
XLogP6.11
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626958
1-[5-[[5-chloro-4-(3-chlorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627031
(5S)-1-[5-chloro-6-[3-[(2R)-1-[5-chloro-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-2-yl]phenyl]-2-[[5-(2-oxopyrrolidin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-5-phenylpyrrolidin-2-one
CID 171627476
1-[5-[[5-chloro-4-(1-cyclopentylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627453
1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627154
1-[3-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]phenyl]pyrrolidin-2-one
CID 172592391
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;methylideneniobium
CID 171626913
1-[5-[[5-chloro-4-(1-pentan-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171626914
1-[5-[[5-chloro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627124
1-[5-[[5-chloro-4-(2,4-difluorophenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one;ethane
CID 171626942
1-(2-bromoacetyl)-N-[5-[[5-chloro-4-(3-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidine-4-carboxamide
CID 171627287
1-[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]pyrrolidin-2-one
CID 157140097

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one (CID 171627428) is 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one is O=C1CCCN1c1ccnc(Nc2ncc(Cl)c(-c3cccc(C4CCCCC4)c3)n2)c1.
What is the InChIKey of 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one?
The InChIKey is SHSMRFAFUFJLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O/c26-21-16-28-25(29-22-15-20(11-12-27-22)31-13-5-10-23(31)32)30-24(21)19-9-4-8-18(14-19)17-6-2-1-3-7-17/h4,8-9,11-12,14-17H,1-3,5-7,10,13H2,(H,27,28,29,30).
What are the key properties of 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one?
1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one has a molecular weight of 447.97 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-4-(3-cyclohexylphenyl)pyrimidin-2-yl]amino]-4-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 171627428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).