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

C28H34N8OS — CID 118139794

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

2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139794) has the molecular formula C28H34N8OS and a molecular weight of 530.70 g/mol. Its IUPAC name is 2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 118139794
• Molecular Formula: C28H34N8OS
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C)C4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C28H34N8OS/c1-18-12-19(6-7-20(18)13-30-25(37)24-15-31-26(38-24)28(2,3)4)23-8-10-29-27(34-23)33-21-14-32-36(16-21)22-9-11-35(5)17-22/h6-8,10,12,14-16,22H,9,11,13,17H2,1-5H3,(H,30,37)(H,29,33,34)/t22-/m1/s1
• InChIKey: IXBSMDLMDSNUAR-JOCHJYFZSA-N
• XLogP: 4.95
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	4.95
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-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139794) is 2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-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-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is Cc1cc(-c2ccnc(Nc3cnn([C@@H]4CCN(C)C4)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

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

The InChIKey is IXBSMDLMDSNUAR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34N8OS/c1-18-12-19(6-7-20(18)13-30-25(37)24-15-31-26(38-24)28(2,3)4)23-8-10-29-27(34-23)33-21-14-32-36(16-21)22-9-11-35(5)17-22/h6-8,10,12,14-16,22H,9,11,13,17H2,1-5H3,(H,30,37)(H,29,33,34)/t22-/m1/s1.

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

2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 530.70 g/mol, XLogP of 4.95, 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-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).