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

C30H33FN6O3S2 — CID 168867751

IUPAC4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)s2)CC1
InChIInChI=1S/C30H33FN6O3S2/c1-2-42(38,39)37-15-12-22(13-16-37)29-35-27(21-3-5-23(31)6-4-21)28(41-29)26-11-14-32-30(34-26)33-24-7-9-25(10-8-24)36-17-19-40-20-18-36/h3-11,14,22H,2,12-13,15-20H2,1H3,(H,32,33,34)
InChIKeySCWWFXAOHXOBEH-UHFFFAOYSA-N
MW608.77 g/mol
LogP5.52
Rot. Bonds8

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

4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 168867751) has the molecular formula C30H33FN6O3S2 and a molecular weight of 608.77 g/mol. Its IUPAC name is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(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-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID168867751
Molecular FormulaC30H33FN6O3S2
Molecular Weight608.77 g/mol
Exact Mass608.20
IUPAC Name4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)s2)CC1
InChIInChI=1S/C30H33FN6O3S2/c1-2-42(38,39)37-15-12-22(13-16-37)29-35-27(21-3-5-23(31)6-4-21)28(41-29)26-11-14-32-30(34-26)33-24-7-9-25(10-8-24)36-17-19-40-20-18-36/h3-11,14,22H,2,12-13,15-20H2,1H3,(H,32,33,34)
InChIKeySCWWFXAOHXOBEH-UHFFFAOYSA-N
XLogP5.52
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 55.52
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-(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-(4-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 168867751) is 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(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-(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-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is CCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccc(N5CCOCC5)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-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is SCWWFXAOHXOBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3S2/c1-2-42(38,39)37-15-12-22(13-16-37)29-35-27(21-3-5-23(31)6-4-21)28(41-29)26-11-14-32-30(34-26)33-24-7-9-25(10-8-24)36-17-19-40-20-18-36/h3-11,14,22H,2,12-13,15-20H2,1H3,(H,32,33,34).
What are the key properties of 4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine?
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 608.77 g/mol, XLogP of 5.52, 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-(4-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 168867751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).