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

C32H34BrFN4O5S — CID 22018043

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22018043) has the molecular formula C32H34BrFN4O5S and a molecular weight of 685.62 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-propan-2-ylsulfonylethoxy)propyl]-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-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22018043
• Molecular Formula: C32H34BrFN4O5S
• Molecular Weight: 685.62 g/mol
• Exact Mass: 684.14
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCC(OCCS(=O)(=O)C(C)C)C1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)CC=CO1
• InChI: InChI=1S/C32H34BrFN4O5S/c1-4-30(41-13-14-44(39,40)21(2)3)32(11-6-12-43-32)29-17-25-27(18-35-29)36-20-37-31(25)38-24-9-10-28(26(33)16-24)42-19-22-7-5-8-23(34)15-22/h5-10,12,15-18,20-21,30H,4,11,13-14,19H2,1-3H3,(H,36,37,38)
• InChIKey: SIZSUURZMCVXNU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.62
LogP ≤ 5	7.00
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-propan-2-ylsulfonylethoxy)propyl]-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-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22018043) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-propan-2-ylsulfonylethoxy)propyl]-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-propan-2-ylsulfonylethoxy)propyl]-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-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is CCC(OCCS(=O)(=O)C(C)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-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is SIZSUURZMCVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrFN4O5S/c1-4-30(41-13-14-44(39,40)21(2)3)32(11-6-12-43-32)29-17-25-27(18-35-29)36-20-37-31(25)38-24-9-10-28(26(33)16-24)42-19-22-7-5-8-23(34)15-22/h5-10,12,15-18,20-21,30H,4,11,13-14,19H2,1-3H3,(H,36,37,38).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 685.62 g/mol, XLogP of 7.00, 13 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-propan-2-ylsulfonylethoxy)propyl]-3H-furan-2-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22018043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).