N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide

C26H29FN8OS — CID 171477926

About N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide

N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide (PubChem CID 171477926) has the molecular formula C26H29FN8OS and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
• PubChem CID: 171477926
• Molecular Formula: C26H29FN8OS
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.22
• IUPAC Name: N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2nc(Nc3cnn(C4CNC4)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C26H29FN8OS/c1-15-7-16(5-6-17(15)8-29-23(36)21-13-30-24(37-21)26(2,3)4)22-20(27)12-31-25(34-22)33-18-9-32-35(14-18)19-10-28-11-19/h5-7,9,12-14,19,28H,8,10-11H2,1-4H3,(H,29,36)(H,31,33,34)
• InChIKey: NVPUQFLLUIDXNH-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 109.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide (CID 171477926) is N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide is Cc1cc(-c2nc(Nc3cnn(C4CNC4)c3)ncc2F)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

The InChIKey is NVPUQFLLUIDXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8OS/c1-15-7-16(5-6-17(15)8-29-23(36)21-13-30-24(37-21)26(2,3)4)22-20(27)12-31-25(34-22)33-18-9-32-35(14-18)19-10-28-11-19/h5-7,9,12-14,19,28H,8,10-11H2,1-4H3,(H,29,36)(H,31,33,34).

What are the key properties of N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide?

N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-(azetidin-3-yl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 171477926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).