[(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone

C25H27N5O — CID 92575090

IUPAC[(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1
InChIInChI=1S/C25H27N5O/c31-25(19-6-4-7-19)30-15-5-8-20(17-30)24-28-22(18-11-13-26-14-12-18)16-23(29-24)27-21-9-2-1-3-10-21/h1-3,9-14,16,19-20H,4-8,15,17H2,(H,27,28,29)/t20-/m0/s1
InChIKeyOHXACVUSOLODTP-FQEVSTJZSA-N
MW413.53 g/mol
LogP4.79
Rot. Bonds5

About [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone

[(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone (PubChem CID 92575090) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone
PubChem CID92575090
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name[(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1
InChIInChI=1S/C25H27N5O/c31-25(19-6-4-7-19)30-15-5-8-20(17-30)24-28-22(18-11-13-26-14-12-18)16-23(29-24)27-21-9-2-1-3-10-21/h1-3,9-14,16,19-20H,4-8,15,17H2,(H,27,28,29)/t20-/m0/s1
InChIKeyOHXACVUSOLODTP-FQEVSTJZSA-N
XLogP4.79
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)piperidin-1-yl]-cyclopentylmethanone
CID 110240107
1-[3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 110240073
[3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 110240084
[(3R)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 92575229
[4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 92575268
[4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 92575277
[(3R)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92575112
1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 92552975
4-[3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one
CID 110243881
[2-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-cyclobutylmethanone
CID 110240191
[(2R)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(1R)-cyclohex-3-en-1-yl]methanone
CID 92575173
[(3S)-3-(4-anilino-6-pyridin-3-ylpyrimidin-2-yl)pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92575246

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone (CID 92575090) is [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1CCC[C@H](c2nc(Nc3ccccc3)cc(-c3ccncc3)n2)C1.
What is the InChIKey of [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone?
The InChIKey is OHXACVUSOLODTP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N5O/c31-25(19-6-4-7-19)30-15-5-8-20(17-30)24-28-22(18-11-13-26-14-12-18)16-23(29-24)27-21-9-2-1-3-10-21/h1-3,9-14,16,19-20H,4-8,15,17H2,(H,27,28,29)/t20-/m0/s1.
What are the key properties of [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone?
[(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone has a molecular weight of 413.53 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 92575090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).