N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide

C23H21FN8O2S — CID 89436749

About N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide

N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 89436749) has the molecular formula C23H21FN8O2S and a molecular weight of 492.54 g/mol. Its IUPAC name is N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 89436749
• Molecular Formula: C23H21FN8O2S
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.15
• IUPAC Name: N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(C)(C)c1cc(NC(=O)c2cnc(CNC(=O)c3cc(-c4cccnc4F)ncn3)s2)ncn1
• InChI: InChI=1S/C23H21FN8O2S/c1-23(2,3)17-8-18(31-12-30-17)32-22(34)16-9-26-19(35-16)10-27-21(33)15-7-14(28-11-29-15)13-5-4-6-25-20(13)24/h4-9,11-12H,10H2,1-3H3,(H,27,33)(H,30,31,32,34)
• InChIKey: ZSCDAGZLNBBBFY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 135.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide (CID 89436749) is N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is CC(C)(C)c1cc(NC(=O)c2cnc(CNC(=O)c3cc(-c4cccnc4F)ncn3)s2)ncn1.

What is the InChIKey of N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is ZSCDAGZLNBBBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2S/c1-23(2,3)17-8-18(31-12-30-17)32-22(34)16-9-26-19(35-16)10-27-21(33)15-7-14(28-11-29-15)13-5-4-6-25-20(13)24/h4-9,11-12H,10H2,1-3H3,(H,27,33)(H,30,31,32,34).

What are the key properties of N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide?

N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-tert-butylpyrimidin-4-yl)-2-[[[6-(2-fluoro-3-pyridinyl)pyrimidine-4-carbonyl]amino]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89436749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).