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

C33H28N8OS — CID 42624297

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

2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 42624297) has the molecular formula C33H28N8OS and a molecular weight of 584.71 g/mol. Its IUPAC name is 2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
• PubChem CID: 42624297
• Molecular Formula: C33H28N8OS
• Molecular Weight: 584.71 g/mol
• Exact Mass: 584.21
• IUPAC Name: 2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
• SMILES: O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC2CCN(c3ccccn3)CC2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C33H28N8OS/c42-31(38-25-12-5-4-11-24(25)32-39-26-13-8-18-35-33(26)43-32)27-21-28(40-30(37-27)22-9-2-1-3-10-22)36-23-15-19-41(20-16-23)29-14-6-7-17-34-29/h1-14,17-18,21,23H,15-16,19-20H2,(H,38,42)(H,36,37,40)
• InChIKey: UVDITKCMVXANJE-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 108.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.71
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 42624297) is 2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for 2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(NC2CCN(c3ccccn3)CC2)nc(-c2ccccc2)n1.

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

The InChIKey is UVDITKCMVXANJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N8OS/c42-31(38-25-12-5-4-11-24(25)32-39-26-13-8-18-35-33(26)43-32)27-21-28(40-30(37-27)22-9-2-1-3-10-22)36-23-15-19-41(20-16-23)29-14-6-7-17-34-29/h1-14,17-18,21,23H,15-16,19-20H2,(H,38,42)(H,36,37,40).

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

2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 584.71 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 42624297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).