N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

C30H30BrFN4O5S — CID 22018026

About N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22018026) has the molecular formula C30H30BrFN4O5S and a molecular weight of 657.56 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-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-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22018026
• Molecular Formula: C30H30BrFN4O5S
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.11
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCS(=O)(=O)CCOC(C)C1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)CC=CO1
• InChI: InChI=1S/C30H30BrFN4O5S/c1-3-42(37,38)13-12-39-20(2)30(10-5-11-41-30)28-16-24-26(17-33-28)34-19-35-29(24)36-23-8-9-27(25(31)15-23)40-18-21-6-4-7-22(32)14-21/h4-9,11,14-17,19-20H,3,10,12-13,18H2,1-2H3,(H,34,35,36)
• InChIKey: FTBDKRDTBYRJDU-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-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-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22018026) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-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-[1-(2-ethylsulfonylethoxy)ethyl]-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-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is CCS(=O)(=O)CCOC(C)C1(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-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is FTBDKRDTBYRJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrFN4O5S/c1-3-42(37,38)13-12-39-20(2)30(10-5-11-41-30)28-16-24-26(17-33-28)34-19-35-29(24)36-23-8-9-27(25(31)15-23)40-18-21-6-4-7-22(32)14-21/h4-9,11,14-17,19-20H,3,10,12-13,18H2,1-2H3,(H,34,35,36).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 657.56 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 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-(2-ethylsulfonylethoxy)ethyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22018026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).