4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide

C25H22ClN7O4S — CID 176834352

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176834352) has the molecular formula C25H22ClN7O4S and a molecular weight of 552.02 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176834352
• Molecular Formula: C25H22ClN7O4S
• Molecular Weight: 552.02 g/mol
• Exact Mass: 551.11
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1nc(C)ncc1OC)C2
• InChI: InChI=1S/C25H22ClN7O4S/c1-12-5-14(15-6-21(26)29-8-18(15)36-3)16(7-27-12)23(34)32-25-31-17-10-33(11-20(17)38-25)24(35)22-19(37-4)9-28-13(2)30-22/h5-9H,10-11H2,1-4H3,(H,31,32,34)
• InChIKey: IRQNYNCHNJZUBV-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 132.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.02
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176834352) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nc2c(s1)CN(C(=O)c1nc(C)ncc1OC)C2.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is IRQNYNCHNJZUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O4S/c1-12-5-14(15-6-21(26)29-8-18(15)36-3)16(7-27-12)23(34)32-25-31-17-10-33(11-20(17)38-25)24(35)22-19(37-4)9-28-13(2)30-22/h5-9H,10-11H2,1-4H3,(H,31,32,34).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 552.02 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(5-methoxy-2-methylpyrimidine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176834352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).