N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C23H19F3N6O2S — CID 59198017

About N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 59198017) has the molecular formula C23H19F3N6O2S and a molecular weight of 500.51 g/mol. Its IUPAC name is N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 59198017
• Molecular Formula: C23H19F3N6O2S
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.12
• IUPAC Name: N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: COc1cncc(-c2ccnc(Nc3cc(NC(=O)c4sc(C)nc4C(F)(F)F)ccc3C)n2)c1
• InChI: InChI=1S/C23H19F3N6O2S/c1-12-4-5-15(30-21(33)19-20(23(24,25)26)29-13(2)35-19)9-18(12)32-22-28-7-6-17(31-22)14-8-16(34-3)11-27-10-14/h4-11H,1-3H3,(H,30,33)(H,28,31,32)
• InChIKey: ZMVCZAQCRXRBLD-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 59198017) is N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is COc1cncc(-c2ccnc(Nc3cc(NC(=O)c4sc(C)nc4C(F)(F)F)ccc3C)n2)c1.

What is the InChIKey of N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is ZMVCZAQCRXRBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2S/c1-12-4-5-15(30-21(33)19-20(23(24,25)26)29-13(2)35-19)9-18(12)32-22-28-7-6-17(31-22)14-8-16(34-3)11-27-10-14/h4-11H,1-3H3,(H,30,33)(H,28,31,32).

What are the key properties of N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 500.51 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(5-methoxy-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59198017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).