1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol

C25H26ClN7O2S — CID 175566702

About 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol

1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol (PubChem CID 175566702) has the molecular formula C25H26ClN7O2S and a molecular weight of 524.05 g/mol. Its IUPAC name is 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol.

Molecular Properties

• Compound Name: 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol
• PubChem CID: 175566702
• Molecular Formula: C25H26ClN7O2S
• Molecular Weight: 524.05 g/mol
• Exact Mass: 523.16
• IUPAC Name: 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol
• SMILES: COc1cc(Nc2ncc(Cl)c(-c3cnc(N4C=CC=CC(O)=C4)s3)n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C25H26ClN7O2S/c1-31-9-11-32(12-10-31)20-7-6-17(13-21(20)35-2)29-24-27-14-19(26)23(30-24)22-15-28-25(36-22)33-8-4-3-5-18(34)16-33/h3-8,13-16,34H,9-12H2,1-2H3,(H,27,29,30)
• InChIKey: DGPGEEJGVKXUJH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 89.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.05
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol?

The IUPAC name of 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol (CID 175566702) is 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol.

What is the SMILES notation for 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol?

The canonical SMILES for 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol is COc1cc(Nc2ncc(Cl)c(-c3cnc(N4C=CC=CC(O)=C4)s3)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol?

The InChIKey is DGPGEEJGVKXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN7O2S/c1-31-9-11-32(12-10-31)20-7-6-17(13-21(20)35-2)29-24-27-14-19(26)23(30-24)22-15-28-25(36-22)33-8-4-3-5-18(34)16-33/h3-8,13-16,34H,9-12H2,1-2H3,(H,27,29,30).

What are the key properties of 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol?

1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol has a molecular weight of 524.05 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]azepin-3-ol is sourced from PubChem (CID 175566702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).