6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

C49H31ClN10O3S2 — CID 160544292

About 6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide

6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 160544292) has the molecular formula C49H31ClN10O3S2 and a molecular weight of 907.44 g/mol. Its IUPAC name is 6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
• PubChem CID: 160544292
• Molecular Formula: C49H31ClN10O3S2
• Molecular Weight: 907.44 g/mol
• Exact Mass: 906.17
• IUPAC Name: 6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide
• SMILES: O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(C#CCO)nc(-c2ccccc2)n1.O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(Cl)nc(-c2ccccc2)n1
• InChI: InChI=1S/C26H17N5O2S.C23H14ClN5OS/c32-15-7-10-18-16-22(29-23(28-18)17-8-2-1-3-9-17)24(33)30-20-12-5-4-11-19(20)25-31-21-13-6-14-27-26(21)34-25;24-19-13-18(26-20(29-19)14-7-2-1-3-8-14)21(30)27-16-10-5-4-9-15(16)22-28-17-11-6-12-25-23(17)31-22/h1-6,8-9,11-14,16,32H,15H2,(H,30,33);1-13H,(H,27,30)
• InChIKey: QXFGFZIVKYHMSU-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 181.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.44
LogP ≤ 5	10.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide (CID 160544292) is 6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for 6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(C#CCO)nc(-c2ccccc2)n1.O=C(Nc1ccccc1-c1nc2cccnc2s1)c1cc(Cl)nc(-c2ccccc2)n1.

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

The InChIKey is QXFGFZIVKYHMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N5O2S.C23H14ClN5OS/c32-15-7-10-18-16-22(29-23(28-18)17-8-2-1-3-9-17)24(33)30-20-12-5-4-11-19(20)25-31-21-13-6-14-27-26(21)34-25;24-19-13-18(26-20(29-19)14-7-2-1-3-8-14)21(30)27-16-10-5-4-9-15(16)22-28-17-11-6-12-25-23(17)31-22/h1-6,8-9,11-14,16,32H,15H2,(H,30,33);1-13H,(H,27,30).

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

6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 907.44 g/mol, XLogP of 10.13, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;6-(3-hydroxyprop-1-ynyl)-2-phenyl-N-[2-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 160544292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).