N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

C34H29ClFN5O4S2 — CID 68873471

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 68873471) has the molecular formula C34H29ClFN5O4S2 and a molecular weight of 690.22 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• PubChem CID: 68873471
• Molecular Formula: C34H29ClFN5O4S2
• Molecular Weight: 690.22 g/mol
• Exact Mass: 689.13
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine
• SMILES: CCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
• InChI: InChI=1S/C34H29ClFN5O4S2/c1-2-30(44-14-15-47(42,43)32-8-3-4-13-37-32)34-41-29(20-46-34)23-9-11-28-26(17-23)33(39-21-38-28)40-25-10-12-31(27(35)18-25)45-19-22-6-5-7-24(36)16-22/h3-13,16-18,20-21,30H,2,14-15,19H2,1H3,(H,38,39,40)
• InChIKey: KFOOHFMWAUALFT-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.22
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 68873471) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

The InChIKey is KFOOHFMWAUALFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClFN5O4S2/c1-2-30(44-14-15-47(42,43)32-8-3-4-13-37-32)34-41-29(20-46-34)23-9-11-28-26(17-23)33(39-21-38-28)40-25-10-12-31(27(35)18-25)45-19-22-6-5-7-24(36)16-22/h3-13,16-18,20-21,30H,2,14-15,19H2,1H3,(H,38,39,40).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 690.22 g/mol, XLogP of 8.20, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 68873471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).