4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide

C26H32FN7O — CID 142557195

About 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide

4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide (PubChem CID 142557195) has the molecular formula C26H32FN7O and a molecular weight of 477.59 g/mol. Its IUPAC name is 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
• PubChem CID: 142557195
• Molecular Formula: C26H32FN7O
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.27
• IUPAC Name: 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide
• SMILES: CCNC(=O)c1cnc(Nc2cc(F)c3c(c2)CCN(C)C3)nc1Nc1cccc(C(C)(C)C)n1
• InChI: InChI=1S/C26H32FN7O/c1-6-28-24(35)18-14-29-25(30-17-12-16-10-11-34(5)15-19(16)20(27)13-17)33-23(18)32-22-9-7-8-21(31-22)26(2,3)4/h7-9,12-14H,6,10-11,15H2,1-5H3,(H,28,35)(H2,29,30,31,32,33)
• InChIKey: LILLMNOFPFUZDT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide (CID 142557195) is 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide is CCNC(=O)c1cnc(Nc2cc(F)c3c(c2)CCN(C)C3)nc1Nc1cccc(C(C)(C)C)n1.

What is the InChIKey of 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?

The InChIKey is LILLMNOFPFUZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O/c1-6-28-24(35)18-14-29-25(30-17-12-16-10-11-34(5)15-19(16)20(27)13-17)33-23(18)32-22-9-7-8-21(31-22)26(2,3)4/h7-9,12-14H,6,10-11,15H2,1-5H3,(H,28,35)(H2,29,30,31,32,33).

What are the key properties of 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide?

4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 477.59 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6-tert-butyl-2-pyridinyl)amino]-N-ethyl-2-[(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 142557195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).