tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid

C30H33F3N6O4S2 — CID 67311304

IUPACtert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(NCCN(C(=O)O)C(C)(C)C)n2)s1
InChIInChI=1S/C30H33F3N6O4S2/c1-29(2,3)26-37-24(18-8-7-9-20(23(18)33)38-45(42,43)22-16-17(31)10-11-19(22)32)25(44-26)21-12-13-34-27(36-21)35-14-15-39(28(40)41)30(4,5)6/h7-13,16,38H,14-15H2,1-6H3,(H,40,41)(H,34,35,36)
InChIKeyICIOBUGHFFXNJZ-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.97
Rot. Bonds9

About tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid

tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid (PubChem CID 67311304) has the molecular formula C30H33F3N6O4S2 and a molecular weight of 662.76 g/mol. Its IUPAC name is tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid
PubChem CID67311304
Molecular FormulaC30H33F3N6O4S2
Molecular Weight662.76 g/mol
Exact Mass662.20
IUPAC Nametert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid
SMILESCC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(NCCN(C(=O)O)C(C)(C)C)n2)s1
InChIInChI=1S/C30H33F3N6O4S2/c1-29(2,3)26-37-24(18-8-7-9-20(23(18)33)38-45(42,43)22-16-17(31)10-11-19(22)32)25(44-26)21-12-13-34-27(36-21)35-14-15-39(28(40)41)30(4,5)6/h7-13,16,38H,14-15H2,1-6H3,(H,40,41)(H,34,35,36)
InChIKeyICIOBUGHFFXNJZ-UHFFFAOYSA-N
XLogP6.97
TPSA137.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid (CID 67311304) is tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid is CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(NCCN(C(=O)O)C(C)(C)C)n2)s1.
What is the InChIKey of tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid?
The InChIKey is ICIOBUGHFFXNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O4S2/c1-29(2,3)26-37-24(18-8-7-9-20(23(18)33)38-45(42,43)22-16-17(31)10-11-19(22)32)25(44-26)21-12-13-34-27(36-21)35-14-15-39(28(40)41)30(4,5)6/h7-13,16,38H,14-15H2,1-6H3,(H,40,41)(H,34,35,36).
What are the key properties of tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid?
tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid has a molecular weight of 662.76 g/mol, XLogP of 6.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[4-[2-tert-butyl-4-[3-[(2,5-difluorophenyl)sulfonylamino]-2-fluorophenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]carbamic acid is sourced from PubChem (CID 67311304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).