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

C26H22ClN5O — CID 171627154

IUPAC1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)cc1-c1ccccc1
InChIInChI=1S/C26H22ClN5O/c1-17-9-10-19(12-22(17)18-6-3-2-4-7-18)25-23(27)16-29-26(31-25)30-20-13-21(15-28-14-20)32-11-5-8-24(32)33/h2-4,6-7,9-10,12-16H,5,8,11H2,1H3,(H,29,30,31)
InChIKeyWKRGJVXNHINKCO-UHFFFAOYSA-N
MW455.95 g/mol
LogP6.04
Rot. Bonds5

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

1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one (PubChem CID 171627154) has the molecular formula C26H22ClN5O and a molecular weight of 455.95 g/mol. Its IUPAC name is 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
PubChem CID171627154
Molecular FormulaC26H22ClN5O
Molecular Weight455.95 g/mol
Exact Mass455.15
IUPAC Name1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
SMILESCc1ccc(-c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)cc1-c1ccccc1
InChIInChI=1S/C26H22ClN5O/c1-17-9-10-19(12-22(17)18-6-3-2-4-7-18)25-23(27)16-29-26(31-25)30-20-13-21(15-28-14-20)32-11-5-8-24(32)33/h2-4,6-7,9-10,12-16H,5,8,11H2,1H3,(H,29,30,31)
InChIKeyWKRGJVXNHINKCO-UHFFFAOYSA-N
XLogP6.04
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.95
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one (CID 171627154) is 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one is Cc1ccc(-c2nc(Nc3cncc(N4CCCC4=O)c3)ncc2Cl)cc1-c1ccccc1.
What is the InChIKey of 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The InChIKey is WKRGJVXNHINKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O/c1-17-9-10-19(12-22(17)18-6-3-2-4-7-18)25-23(27)16-29-26(31-25)30-20-13-21(15-28-14-20)32-11-5-8-24(32)33/h2-4,6-7,9-10,12-16H,5,8,11H2,1H3,(H,29,30,31).
What are the key properties of 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 455.95 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[5-chloro-4-(4-methyl-3-phenylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 171627154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).