N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

C33H28ClFN6O4S — CID 87609112

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 87609112) has the molecular formula C33H28ClFN6O4S and a molecular weight of 659.14 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-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-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 87609112
• Molecular Formula: C33H28ClFN6O4S
• Molecular Weight: 659.14 g/mol
• Exact Mass: 658.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: O=S(=O)=C(CNCCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)CC=CO1)c1ccccn1
• InChI: InChI=1S/C33H28ClFN6O4S/c34-26-16-24(8-9-29(26)44-20-22-5-3-6-23(35)15-22)41-32-25-17-31(38-18-28(25)39-21-40-32)33(10-4-14-45-33)11-13-36-19-30(46(42)43)27-7-1-2-12-37-27/h1-9,12,14-18,21,36H,10-11,13,19-20H2,(H,39,40,41)
• InChIKey: CYRHDGKGFJPRNS-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.14
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-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-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 87609112) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-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-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-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-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)=C(CNCCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cn2)CC=CO1)c1ccccn1.

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

The InChIKey is CYRHDGKGFJPRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN6O4S/c34-26-16-24(8-9-29(26)44-20-22-5-3-6-23(35)15-22)41-32-25-17-31(38-18-28(25)39-21-40-32)33(10-4-14-45-33)11-13-36-19-30(46(42)43)27-7-1-2-12-37-27/h1-9,12,14-18,21,36H,10-11,13,19-20H2,(H,39,40,41).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 659.14 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 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-[2-[(2-pyridin-2-yl-2-sulfonylethyl)amino]ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87609112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).