1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one

C25H29N5O — CID 110240248

IUPAC1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC(c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1
InChIInChI=1S/C25H29N5O/c1-3-18(4-2)25(31)30-14-12-20(17-30)24-28-22(19-9-8-13-26-16-19)15-23(29-24)27-21-10-6-5-7-11-21/h5-11,13,15-16,18,20H,3-4,12,14,17H2,1-2H3,(H,27,28,29)
InChIKeyGTPJNWOTLNUUEZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.03
Rot. Bonds7

About 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one

1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one (PubChem CID 110240248) has the molecular formula C25H29N5O and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one
PubChem CID110240248
Molecular FormulaC25H29N5O
Molecular Weight415.54 g/mol
Exact Mass415.24
IUPAC Name1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC(c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1
InChIInChI=1S/C25H29N5O/c1-3-18(4-2)25(31)30-14-12-20(17-30)24-28-22(19-9-8-13-26-16-19)15-23(29-24)27-21-10-6-5-7-11-21/h5-11,13,15-16,18,20H,3-4,12,14,17H2,1-2H3,(H,27,28,29)
InChIKeyGTPJNWOTLNUUEZ-UHFFFAOYSA-N
XLogP5.03
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one (CID 110240248) is 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCC(c2nc(Nc3ccccc3)cc(-c3cccnc3)n2)C1.
What is the InChIKey of 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
The InChIKey is GTPJNWOTLNUUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O/c1-3-18(4-2)25(31)30-14-12-20(17-30)24-28-22(19-9-8-13-26-16-19)15-23(29-24)27-21-10-6-5-7-11-21/h5-11,13,15-16,18,20H,3-4,12,14,17H2,1-2H3,(H,27,28,29).
What are the key properties of 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one?
1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one has a molecular weight of 415.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 110240248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).