N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

C30H28BrFN6O3S2 — CID 87980298

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 87980298) has the molecular formula C30H28BrFN6O3S2 and a molecular weight of 683.63 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 87980298
• Molecular Formula: C30H28BrFN6O3S2
• Molecular Weight: 683.63 g/mol
• Exact Mass: 682.08
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)CC(NC(C)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)=S(=O)=O
• InChI: InChI=1S/C30H28BrFN6O3S2/c1-17(2)9-28(43(39)40)36-18(3)30-38-26(15-42-30)24-12-22-25(13-33-24)34-16-35-29(22)37-21-7-8-27(23(31)11-21)41-14-19-5-4-6-20(32)10-19/h4-8,10-13,15-18,36H,9,14H2,1-3H3,(H,34,35,37)
• InChIKey: JBSYREXGGXZKDM-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.63
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 87980298) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CC(C)CC(NC(C)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)=S(=O)=O.

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

The InChIKey is JBSYREXGGXZKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrFN6O3S2/c1-17(2)9-28(43(39)40)36-18(3)30-38-26(15-42-30)24-12-22-25(13-33-24)34-16-35-29(22)37-21-7-8-27(23(31)11-21)41-14-19-5-4-6-20(32)10-19/h4-8,10-13,15-18,36H,9,14H2,1-3H3,(H,34,35,37).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 683.63 g/mol, XLogP of 7.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-[(3-methyl-1-sulfonylbutyl)amino]ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87980298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).