[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone

C20H19FN4OS — CID 53140076

IUPAC[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN4OS/c21-16-4-1-5-17(11-16)23-20-22-8-6-18(24-20)14-3-2-9-25(12-14)19(26)15-7-10-27-13-15/h1,4-8,10-11,13-14H,2-3,9,12H2,(H,22,23,24)
InChIKeyBYYARRISCHGZIY-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.44
Rot. Bonds4

About [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone

[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 53140076) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID53140076
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1
InChIInChI=1S/C20H19FN4OS/c21-16-4-1-5-17(11-16)23-20-22-8-6-18(24-20)14-3-2-9-25(12-14)19(26)15-7-10-27-13-15/h1,4-8,10-11,13-14H,2-3,9,12H2,(H,22,23,24)
InChIKeyBYYARRISCHGZIY-UHFFFAOYSA-N
XLogP4.44
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone 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

(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 9549298
US11685744, Example 56
CID 164709790
N-(3-(3-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl)thiophene-2-carboxamide
CID 7080336
8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
N-[3-[(4aR,7aS)-2-amino-6-(5-fluoropyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-5-fluoropyridine-2-carboxamide
CID 90402017
N-(6-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}pyridin-3-yl)thiophene-2-carboxamide
CID 2741895
8-methyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328638
Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5328640
8-methyl-2-(phenylamino)-6-(thiophen-2-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328645
PfGSK3/PfPK6-IN-2
CID 165437253
N-[2-(3-pyridinyl)-4-pyrimidinyl]-2-thiophenecarboxamide
CID 1477562
5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-prop-2-ynylthiophene-2-carboxamide
CID 16036800

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 53140076) is [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCC(c2ccnc(Nc3cccc(F)c3)n2)C1.
What is the InChIKey of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is BYYARRISCHGZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4OS/c21-16-4-1-5-17(11-16)23-20-22-8-6-18(24-20)14-3-2-9-25(12-14)19(26)15-7-10-27-13-15/h1,4-8,10-11,13-14H,2-3,9,12H2,(H,22,23,24).
What are the key properties of [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
[3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 382.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 53140076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).