tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate

C28H28ClF3N8O3 — CID 71538090

About tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate

tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate (PubChem CID 71538090) has the molecular formula C28H28ClF3N8O3 and a molecular weight of 617.03 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
• PubChem CID: 71538090
• Molecular Formula: C28H28ClF3N8O3
• Molecular Weight: 617.03 g/mol
• Exact Mass: 616.19
• IUPAC Name: tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate
• SMILES: Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)n2)n[nH]1
• InChI: InChI=1S/C28H28ClF3N8O3/c1-15-6-7-18(35-25(41)34-17-8-9-20(29)19(13-17)28(30,31)32)14-21(15)36-24-33-11-10-22(37-24)40(23-12-16(2)38-39-23)26(42)43-27(3,4)5/h6-14H,1-5H3,(H,38,39)(H,33,36,37)(H2,34,35,41)
• InChIKey: DYYSFXGATIFRHP-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 137.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.03
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The IUPAC name of tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate (CID 71538090) is tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate.

What is the SMILES notation for tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The canonical SMILES for tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate is Cc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Nc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)n2)n[nH]1.

What is the InChIKey of tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

The InChIKey is DYYSFXGATIFRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N8O3/c1-15-6-7-18(35-25(41)34-17-8-9-20(29)19(13-17)28(30,31)32)14-21(15)36-24-33-11-10-22(37-24)40(23-12-16(2)38-39-23)26(42)43-27(3,4)5/h6-14H,1-5H3,(H,38,39)(H,33,36,37)(H2,34,35,41).

What are the key properties of tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate?

tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate has a molecular weight of 617.03 g/mol, XLogP of 7.95, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-2-methylanilino]pyrimidin-4-yl]-N-(5-methyl-1H-pyrazol-3-yl)carbamate is sourced from PubChem (CID 71538090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).