[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone

C21H27FN4O — CID 56867801

IUPAC[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncc(C(=O)N2CCCC(CCc3cccc(F)c3)C2)cn1
InChIInChI=1S/C21H27FN4O/c1-15(2)25-21-23-12-18(13-24-21)20(27)26-10-4-6-17(14-26)9-8-16-5-3-7-19(22)11-16/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,23,24,25)
InChIKeyOSHDFWBANMFPCF-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.92
Rot. Bonds6

About [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone

[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone (PubChem CID 56867801) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
PubChem CID56867801
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
SMILESCC(C)Nc1ncc(C(=O)N2CCCC(CCc3cccc(F)c3)C2)cn1
InChIInChI=1S/C21H27FN4O/c1-15(2)25-21-23-12-18(13-24-21)20(27)26-10-4-6-17(14-26)9-8-16-5-3-7-19(22)11-16/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,23,24,25)
InChIKeyOSHDFWBANMFPCF-UHFFFAOYSA-N
XLogP3.92
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95553493
[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95525051
[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 25459016
N-[2-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 25485498
[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 45188597
[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42459967
(2,6-dimethylpyrimidin-4-yl)-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 42245768
1-[4-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 26401825
6-[(3R)-3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 26333754
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 56743313
1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 95200233
(1-ethylpiperidin-4-yl)-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 42150617

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone (CID 56867801) is [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone is CC(C)Nc1ncc(C(=O)N2CCCC(CCc3cccc(F)c3)C2)cn1.
What is the InChIKey of [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
The InChIKey is OSHDFWBANMFPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-15(2)25-21-23-12-18(13-24-21)20(27)26-10-4-6-17(14-26)9-8-16-5-3-7-19(22)11-16/h3,5,7,11-13,15,17H,4,6,8-10,14H2,1-2H3,(H,23,24,25).
What are the key properties of [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone?
[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone has a molecular weight of 370.47 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 56867801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).