2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

C29H36N8OS — CID 118139709

About 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139709) has the molecular formula C29H36N8OS and a molecular weight of 544.73 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118139709
• Molecular Formula: C29H36N8OS
• Molecular Weight: 544.73 g/mol
• Exact Mass: 544.27
• IUPAC Name: 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2cc(Nc3ccn(C4CCN(C)CC4)n3)ncn2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C29H36N8OS/c1-19-14-20(6-7-21(19)16-30-27(38)24-17-31-28(39-24)29(2,3)4)23-15-26(33-18-32-23)34-25-10-13-37(35-25)22-8-11-36(5)12-9-22/h6-7,10,13-15,17-18,22H,8-9,11-12,16H2,1-5H3,(H,30,38)(H,32,33,34,35)
• InChIKey: HOFCOKPASIMIRH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139709) is 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2cc(Nc3ccn(C4CCN(C)CC4)n3)ncn2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is HOFCOKPASIMIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8OS/c1-19-14-20(6-7-21(19)16-30-27(38)24-17-31-28(39-24)29(2,3)4)23-15-26(33-18-32-23)34-25-10-13-37(35-25)22-8-11-36(5)12-9-22/h6-7,10,13-15,17-18,22H,8-9,11-12,16H2,1-5H3,(H,30,38)(H,32,33,34,35).

What are the key properties of 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 544.73 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).