6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

C32H33N7OS — CID 42624298

About 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 42624298) has the molecular formula C32H33N7OS and a molecular weight of 563.73 g/mol. Its IUPAC name is 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
• PubChem CID: 42624298
• Molecular Formula: C32H33N7OS
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.25
• IUPAC Name: 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
• SMILES: CC(C)(C)N1CCC(Nc2cc(C(=O)Nc3ccccc3-c3nc4cccnc4s3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C32H33N7OS/c1-32(2,3)39-18-15-22(16-19-39)34-27-20-26(35-28(38-27)21-10-5-4-6-11-21)29(40)36-24-13-8-7-12-23(24)30-37-25-14-9-17-33-31(25)41-30/h4-14,17,20,22H,15-16,18-19H2,1-3H3,(H,36,40)(H,34,35,38)
• InChIKey: PEHDCHSJDKTDRF-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 42624298) is 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is CC(C)(C)N1CCC(Nc2cc(C(=O)Nc3ccccc3-c3nc4cccnc4s3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?

The InChIKey is PEHDCHSJDKTDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7OS/c1-32(2,3)39-18-15-22(16-19-39)34-27-20-26(35-28(38-27)21-10-5-4-6-11-21)29(40)36-24-13-8-7-12-23(24)30-37-25-14-9-17-33-31(25)41-30/h4-14,17,20,22H,15-16,18-19H2,1-3H3,(H,36,40)(H,34,35,38).

What are the key properties of 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide?

6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 563.73 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-tert-butylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 42624298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).