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

C26H32N8O2S — CID 118139396

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

N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide (PubChem CID 118139396) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
• PubChem CID: 118139396
• Molecular Formula: C26H32N8O2S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.24
• IUPAC Name: N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(CC(O)CN)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C26H32N8O2S/c1-16-9-17(5-6-18(16)11-29-23(36)22-13-30-24(37-22)26(2,3)4)21-7-8-28-25(33-21)32-19-12-31-34(14-19)15-20(35)10-27/h5-9,12-14,20,35H,10-11,15,27H2,1-4H3,(H,29,36)(H,28,32,33)
• InChIKey: IQVBQYCAGYLCSG-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 143.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide (CID 118139396) is N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(CC(O)CN)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

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

The InChIKey is IQVBQYCAGYLCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-16-9-17(5-6-18(16)11-29-23(36)22-13-30-24(37-22)26(2,3)4)21-7-8-28-25(33-21)32-19-12-31-34(14-19)15-20(35)10-27/h5-9,12-14,20,35H,10-11,15,27H2,1-4H3,(H,29,36)(H,28,32,33).

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

N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[[1-(3-amino-2-hydroxypropyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).