2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate

C30H31F3N6O4S2 — CID 66915125

IUPAC2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C)(c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)CC1
InChIInChI=1S/C30H31F3N6O4S2/c1-17(2)16-43-29(40)39-14-11-30(3,12-15-39)27-37-24(25(44-27)22-10-13-35-28(34)36-22)18-6-4-9-21(23(18)33)38-45(41,42)26-19(31)7-5-8-20(26)32/h4-10,13,17,38H,11-12,14-16H2,1-3H3,(H2,34,35,36)
InChIKeyKHLNCFXJHAYFNZ-UHFFFAOYSA-N
MW660.74 g/mol
LogP6.21
Rot. Bonds8

About 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate

2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 66915125) has the molecular formula C30H31F3N6O4S2 and a molecular weight of 660.74 g/mol. Its IUPAC name is 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
PubChem CID66915125
Molecular FormulaC30H31F3N6O4S2
Molecular Weight660.74 g/mol
Exact Mass660.18
IUPAC Name2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(C)(c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)CC1
InChIInChI=1S/C30H31F3N6O4S2/c1-17(2)16-43-29(40)39-14-11-30(3,12-15-39)27-37-24(25(44-27)22-10-13-35-28(34)36-22)18-6-4-9-21(23(18)33)38-45(41,42)26-19(31)7-5-8-20(26)32/h4-10,13,17,38H,11-12,14-16H2,1-3H3,(H2,34,35,36)
InChIKeyKHLNCFXJHAYFNZ-UHFFFAOYSA-N
XLogP6.21
TPSA140.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate (CID 66915125) is 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate is CC(C)COC(=O)N1CCC(C)(c2nc(-c3cccc(NS(=O)(=O)c4c(F)cccc4F)c3F)c(-c3ccnc(N)n3)s2)CC1.
What is the InChIKey of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is KHLNCFXJHAYFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N6O4S2/c1-17(2)16-43-29(40)39-14-11-30(3,12-15-39)27-37-24(25(44-27)22-10-13-35-28(34)36-22)18-6-4-9-21(23(18)33)38-45(41,42)26-19(31)7-5-8-20(26)32/h4-10,13,17,38H,11-12,14-16H2,1-3H3,(H2,34,35,36).
What are the key properties of 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate?
2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 660.74 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[5-(2-aminopyrimidin-4-yl)-4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 66915125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).