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

C30H32F2N6O3S2 — CID 168867738

IUPAC4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)c(F)c4)n3)s2)CC1
InChIInChI=1S/C30H32F2N6O3S2/c1-2-43(39,40)38-13-10-21(11-14-38)29-36-27(20-3-5-22(31)6-4-20)28(42-29)25-9-12-33-30(35-25)34-23-7-8-26(24(32)19-23)37-15-17-41-18-16-37/h3-9,12,19,21H,2,10-11,13-18H2,1H3,(H,33,34,35)
InChIKeyVATYWFAGGVOALR-UHFFFAOYSA-N
MW626.76 g/mol
LogP5.65
Rot. Bonds8

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

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 168867738) has the molecular formula C30H32F2N6O3S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID168867738
Molecular FormulaC30H32F2N6O3S2
Molecular Weight626.76 g/mol
Exact Mass626.19
IUPAC Name4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)c(F)c4)n3)s2)CC1
InChIInChI=1S/C30H32F2N6O3S2/c1-2-43(39,40)38-13-10-21(11-14-38)29-36-27(20-3-5-22(31)6-4-20)28(42-29)25-9-12-33-30(35-25)34-23-7-8-26(24(32)19-23)37-15-17-41-18-16-37/h3-9,12,19,21H,2,10-11,13-18H2,1H3,(H,33,34,35)
InChIKeyVATYWFAGGVOALR-UHFFFAOYSA-N
XLogP5.65
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
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-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 168867738) is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-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-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine is CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)c(F)c4)n3)s2)CC1.
What is the InChIKey of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is VATYWFAGGVOALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3S2/c1-2-43(39,40)38-13-10-21(11-14-38)29-36-27(20-3-5-22(31)6-4-20)28(42-29)25-9-12-33-30(35-25)34-23-7-8-26(24(32)19-23)37-15-17-41-18-16-37/h3-9,12,19,21H,2,10-11,13-18H2,1H3,(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-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 626.76 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 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-(3-fluoro-4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 168867738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).