methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C23H28ClFN6O4S2 — CID 67996779

About methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 67996779) has the molecular formula C23H28ClFN6O4S2 and a molecular weight of 571.10 g/mol. Its IUPAC name is methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 67996779
• Molecular Formula: C23H28ClFN6O4S2
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.13
• IUPAC Name: methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: COC(=O)NC(C)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1
• InChI: InChI=1S/C23H28ClFN6O4S2/c1-12(28-22(32)35-5)11-27-21-26-8-7-15(29-21)19-18(30-20(36-19)23(2,3)4)14-9-13(25)10-16(17(14)24)31-37(6,33)34/h7-10,12,31H,11H2,1-6H3,(H,28,32)(H,26,27,29)
• InChIKey: CBIPIDIYOWZFIF-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 135.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 67996779) is methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is COC(=O)NC(C)CNc1nccc(-c2sc(C(C)(C)C)nc2-c2cc(F)cc(NS(C)(=O)=O)c2Cl)n1.

What is the InChIKey of methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is CBIPIDIYOWZFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN6O4S2/c1-12(28-22(32)35-5)11-27-21-26-8-7-15(29-21)19-18(30-20(36-19)23(2,3)4)14-9-13(25)10-16(17(14)24)31-37(6,33)34/h7-10,12,31H,11H2,1-6H3,(H,28,32)(H,26,27,29).

What are the key properties of methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 571.10 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[4-[2-tert-butyl-4-[2-chloro-5-fluoro-3-(methanesulfonamido)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 67996779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).