N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C32H26ClFN6O4S2 — CID 68873214

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 68873214) has the molecular formula C32H26ClFN6O4S2 and a molecular weight of 677.18 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 68873214
• Molecular Formula: C32H26ClFN6O4S2
• Molecular Weight: 677.18 g/mol
• Exact Mass: 676.11
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: O=S(=O)(CCOCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)c1ccccn1
• InChI: InChI=1S/C32H26ClFN6O4S2/c33-25-15-23(7-8-29(25)44-18-21-4-3-5-22(34)14-21)39-32-24-16-26(36-17-27(24)37-20-38-32)28-19-45-30(40-28)9-11-43-12-13-46(41,42)31-6-1-2-10-35-31/h1-8,10,14-17,19-20H,9,11-13,18H2,(H,37,38,39)
• InChIKey: ZBKWEWCQCYFEEV-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 129.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.18
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 68873214) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(CCOCCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1)c1ccccn1.

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

The InChIKey is ZBKWEWCQCYFEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN6O4S2/c33-25-15-23(7-8-29(25)44-18-21-4-3-5-22(34)14-21)39-32-24-16-26(36-17-27(24)37-20-38-32)28-19-45-30(40-28)9-11-43-12-13-46(41,42)31-6-1-2-10-35-31/h1-8,10,14-17,19-20H,9,11-13,18H2,(H,37,38,39).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 677.18 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 68873214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).