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

C22H20ClN5O — CID 171626958

IUPAC1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cncc(Nc2ncc(Cl)c(-c3ccc(C4CC4)cc3)n2)c1
InChIInChI=1S/C22H20ClN5O/c23-19-13-25-22(27-21(19)16-7-5-15(6-8-16)14-3-4-14)26-17-10-18(12-24-11-17)28-9-1-2-20(28)29/h5-8,10-14H,1-4,9H2,(H,25,26,27)
InChIKeyOKBUNFQUXNXIRU-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.94
Rot. Bonds5

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

1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one (PubChem CID 171626958) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
PubChem CID171626958
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
SMILESO=C1CCCN1c1cncc(Nc2ncc(Cl)c(-c3ccc(C4CC4)cc3)n2)c1
InChIInChI=1S/C22H20ClN5O/c23-19-13-25-22(27-21(19)16-7-5-15(6-8-16)14-3-4-14)26-17-10-18(12-24-11-17)28-9-1-2-20(28)29/h5-8,10-14H,1-4,9H2,(H,25,26,27)
InChIKeyOKBUNFQUXNXIRU-UHFFFAOYSA-N
XLogP4.94
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.94
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-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The IUPAC name of 1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one (CID 171626958) is 1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The canonical SMILES for 1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one is O=C1CCCN1c1cncc(Nc2ncc(Cl)c(-c3ccc(C4CC4)cc3)n2)c1.
What is the InChIKey of 1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
The InChIKey is OKBUNFQUXNXIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-19-13-25-22(27-21(19)16-7-5-15(6-8-16)14-3-4-14)26-17-10-18(12-24-11-17)28-9-1-2-20(28)29/h5-8,10-14H,1-4,9H2,(H,25,26,27).
What are the key properties of 1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one?
1-[5-[[5-chloro-4-(4-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 405.89 g/mol, XLogP of 4.94, 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-cyclopropylphenyl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 171626958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).