4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

C30H34FN7O2S2 — CID 168867739

IUPAC4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
InChIInChI=1S/C30H34FN7O2S2/c1-2-42(39,40)38-17-12-22(13-18-38)29-36-27(21-3-5-23(31)6-4-21)28(41-29)26-11-14-33-30(35-26)34-24-7-9-25(10-8-24)37-19-15-32-16-20-37/h3-11,14,22,32H,2,12-13,15-20H2,1H3,(H,33,34,35)
InChIKeyFWJPUININROYBN-UHFFFAOYSA-N
MW607.78 g/mol
LogP5.09
Rot. Bonds8

About 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 168867739) has the molecular formula C30H34FN7O2S2 and a molecular weight of 607.78 g/mol. Its IUPAC name is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
PubChem CID168867739
Molecular FormulaC30H34FN7O2S2
Molecular Weight607.78 g/mol
Exact Mass607.22
IUPAC Name4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1
InChIInChI=1S/C30H34FN7O2S2/c1-2-42(39,40)38-17-12-22(13-18-38)29-36-27(21-3-5-23(31)6-4-21)28(41-29)26-11-14-33-30(35-26)34-24-7-9-25(10-8-24)37-19-15-32-16-20-37/h3-11,14,22,32H,2,12-13,15-20H2,1H3,(H,33,34,35)
InChIKeyFWJPUININROYBN-UHFFFAOYSA-N
XLogP5.09
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 168867739) is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCNCC5)cc4)n3)s2)CC1.
What is the InChIKey of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
The InChIKey is FWJPUININROYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2S2/c1-2-42(39,40)38-17-12-22(13-18-38)29-36-27(21-3-5-23(31)6-4-21)28(41-29)26-11-14-33-30(35-26)34-24-7-9-25(10-8-24)37-19-15-32-16-20-37/h3-11,14,22,32H,2,12-13,15-20H2,1H3,(H,33,34,35).
What are the key properties of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine?
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 607.78 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 168867739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).