1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea

C31H29ClF3N7O3S — CID 11721663

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea (PubChem CID 11721663) has the molecular formula C31H29ClF3N7O3S and a molecular weight of 672.13 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea
• PubChem CID: 11721663
• Molecular Formula: C31H29ClF3N7O3S
• Molecular Weight: 672.13 g/mol
• Exact Mass: 671.17
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea
• SMILES: COc1cc2c(Nc3nc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4s3)ncnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C31H29ClF3N7O3S/c1-44-25-15-20-24(16-26(25)45-12-4-11-42-9-2-3-10-42)36-17-37-28(20)41-30-40-23-8-6-19(14-27(23)46-30)39-29(43)38-18-5-7-22(32)21(13-18)31(33,34)35/h5-8,13-17H,2-4,9-12H2,1H3,(H2,38,39,43)(H,36,37,40,41)
• InChIKey: MZFXOKQPPUEGKR-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.13
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea (CID 11721663) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea is COc1cc2c(Nc3nc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4s3)ncnc2cc1OCCCN1CCCC1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea?

The InChIKey is MZFXOKQPPUEGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF3N7O3S/c1-44-25-15-20-24(16-26(25)45-12-4-11-42-9-2-3-10-42)36-17-37-28(20)41-30-40-23-8-6-19(14-27(23)46-30)39-29(43)38-18-5-7-22(32)21(13-18)31(33,34)35/h5-8,13-17H,2-4,9-12H2,1H3,(H2,38,39,43)(H,36,37,40,41).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea has a molecular weight of 672.13 g/mol, XLogP of 8.17, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 11721663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).