N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

C30H31BrFN5O4S — CID 68876213

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 68876213) has the molecular formula C30H31BrFN5O4S and a molecular weight of 656.58 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 68876213
• Molecular Formula: C30H31BrFN5O4S
• Molecular Weight: 656.58 g/mol
• Exact Mass: 655.13
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCCS(=O)(=O)CCNCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)CC=CO1
• InChI: InChI=1S/C30H31BrFN5O4S/c1-2-12-42(38,39)13-10-33-19-30(9-4-11-41-30)28-16-24-26(17-34-28)35-20-36-29(24)37-23-7-8-27(25(31)15-23)40-18-21-5-3-6-22(32)14-21/h3-8,11,14-17,20,33H,2,9-10,12-13,18-19H2,1H3,(H,35,36,37)
• InChIKey: KQKYSCAERUDPLL-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 68876213) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is CCCS(=O)(=O)CCNCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)CC=CO1.

What is the InChIKey of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is KQKYSCAERUDPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrFN5O4S/c1-2-12-42(38,39)13-10-33-19-30(9-4-11-41-30)28-16-24-26(17-34-28)35-20-36-29(24)37-23-7-8-27(25(31)15-23)40-18-21-5-3-6-22(32)14-21/h3-8,11,14-17,20,33H,2,9-10,12-13,18-19H2,1H3,(H,35,36,37).

What are the key properties of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 656.58 g/mol, XLogP of 5.79, 13 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-[(2-propylsulfonylethylamino)methyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 68876213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).