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

C32H26ClFN6O4S2 — CID 22017790

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(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-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22017790) 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-[1-(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-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22017790
• 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-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1
• InChI: InChI=1S/C32H26ClFN6O4S2/c1-20(43-11-12-46(41,42)30-7-2-3-10-35-30)32-40-28(18-45-32)26-15-24-27(16-36-26)37-19-38-31(24)39-23-8-9-29(25(33)14-23)44-17-21-5-4-6-22(34)13-21/h2-10,13-16,18-20H,11-12,17H2,1H3,(H,37,38,39)
• InChIKey: OWGRTRVIDGGEQV-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 129.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.18
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(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-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22017790) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(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-[1-(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-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1.

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

The InChIKey is OWGRTRVIDGGEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26ClFN6O4S2/c1-20(43-11-12-46(41,42)30-7-2-3-10-35-30)32-40-28(18-45-32)26-15-24-27(16-36-26)37-19-38-31(24)39-23-8-9-29(25(33)14-23)44-17-21-5-4-6-22(34)13-21/h2-10,13-16,18-20H,11-12,17H2,1H3,(H,37,38,39).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(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-[1-(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 7.21, 12 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-[1-(2-pyridin-2-ylsulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22017790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).