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

C29H27N7O3S2 — CID 42623126

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

6-[(1-methylsulfonylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 42623126) has the molecular formula C29H27N7O3S2 and a molecular weight of 585.72 g/mol. Its IUPAC name is 6-[(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
• PubChem CID: 42623126
• Molecular Formula: C29H27N7O3S2
• Molecular Weight: 585.72 g/mol
• Exact Mass: 585.16
• IUPAC Name: 6-[(1-methylsulfonylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
• SMILES: CS(=O)(=O)N1CCC(Nc2cc(C(=O)Nc3ccccc3-c3nc4cccnc4s3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C29H27N7O3S2/c1-41(38,39)36-16-13-20(14-17-36)31-25-18-24(32-26(35-25)19-8-3-2-4-9-19)27(37)33-22-11-6-5-10-21(22)28-34-23-12-7-15-30-29(23)40-28/h2-12,15,18,20H,13-14,16-17H2,1H3,(H,33,37)(H,31,32,35)
• InChIKey: SEWMZHGZZVUATJ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 130.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.72
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 42623126) is 6-[(1-methylsulfonylpiperidin-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-methylsulfonylpiperidin-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-methylsulfonylpiperidin-4-yl)amino]-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is CS(=O)(=O)N1CCC(Nc2cc(C(=O)Nc3ccccc3-c3nc4cccnc4s3)nc(-c3ccccc3)n2)CC1.

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

The InChIKey is SEWMZHGZZVUATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3S2/c1-41(38,39)36-16-13-20(14-17-36)31-25-18-24(32-26(35-25)19-8-3-2-4-9-19)27(37)33-22-11-6-5-10-21(22)28-34-23-12-7-15-30-29(23)40-28/h2-12,15,18,20H,13-14,16-17H2,1H3,(H,33,37)(H,31,32,35).

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

6-[(1-methylsulfonylpiperidin-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 585.72 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-methylsulfonylpiperidin-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 42623126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).