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

C32H24ClFN6O4S2 — CID 87608313

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 87608313) has the molecular formula C32H24ClFN6O4S2 and a molecular weight of 675.17 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 87608313
• Molecular Formula: C32H24ClFN6O4S2
• Molecular Weight: 675.17 g/mol
• Exact Mass: 674.10
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(OC(Cc1ccccn1)=S(=O)=O)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)cs1
• InChI: InChI=1S/C32H24ClFN6O4S2/c1-19(44-30(46(41)42)13-22-7-2-3-10-35-22)32-40-28(17-45-32)26-14-24-27(15-36-26)37-18-38-31(24)39-23-8-9-29(25(33)12-23)43-16-20-5-4-6-21(34)11-20/h2-12,14-15,17-19H,13,16H2,1H3,(H,37,38,39)
• InChIKey: JTKDKGXYPNNQOO-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 129.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.17
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 87608313) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CC(OC(Cc1ccccn1)=S(=O)=O)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is JTKDKGXYPNNQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClFN6O4S2/c1-19(44-30(46(41)42)13-22-7-2-3-10-35-22)32-40-28(17-45-32)26-14-24-27(15-36-26)37-18-38-31(24)39-23-8-9-29(25(33)12-23)43-16-20-5-4-6-21(34)11-20/h2-12,14-15,17-19H,13,16H2,1H3,(H,37,38,39).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-yl-1-sulfonylethoxy)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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 675.17 g/mol, XLogP of 6.99, 10 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-yl-1-sulfonylethoxy)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87608313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).