4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

C23H26F3N7OS — CID 155709552

About 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide

4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (PubChem CID 155709552) has the molecular formula C23H26F3N7OS and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• PubChem CID: 155709552
• Molecular Formula: C23H26F3N7OS
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.19
• IUPAC Name: 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
• SMILES: CC(C)(C)c1csc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NCC(F)(F)F)n1
• InChI: InChI=1S/C23H26F3N7OS/c1-22(2,3)17-11-35-21(31-17)33-18-16(19(34)29-12-23(24,25)26)10-28-20(32-18)30-15-5-4-14-9-27-7-6-13(14)8-15/h4-5,8,10-11,27H,6-7,9,12H2,1-3H3,(H,29,34)(H2,28,30,31,32,33)
• InChIKey: LCPVFFDVSMHVLQ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 103.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The IUPAC name of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide (CID 155709552) is 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is CC(C)(C)c1csc(Nc2nc(Nc3ccc4c(c3)CCNC4)ncc2C(=O)NCC(F)(F)F)n1.

What is the InChIKey of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

The InChIKey is LCPVFFDVSMHVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7OS/c1-22(2,3)17-11-35-21(31-17)33-18-16(19(34)29-12-23(24,25)26)10-28-20(32-18)30-15-5-4-14-9-27-7-6-13(14)8-15/h4-5,8,10-11,27H,6-7,9,12H2,1-3H3,(H,29,34)(H2,28,30,31,32,33).

What are the key properties of 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide?

4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-2-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 155709552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).