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

C33H28BrFN6O4S2 — CID 22018204

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22018204) has the molecular formula C33H28BrFN6O4S2 and a molecular weight of 735.66 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-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-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22018204
• Molecular Formula: C33H28BrFN6O4S2
• Molecular Weight: 735.66 g/mol
• Exact Mass: 734.08
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1
• InChI: InChI=1S/C33H28BrFN6O4S2/c1-2-29(44-12-13-47(42,43)31-8-3-4-11-36-31)33-41-28(19-46-33)26-16-24-27(17-37-26)38-20-39-32(24)40-23-9-10-30(25(34)15-23)45-18-21-6-5-7-22(35)14-21/h3-11,14-17,19-20,29H,2,12-13,18H2,1H3,(H,38,39,40)
• InChIKey: YXMADVUGEXNYAQ-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 129.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	735.66
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-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-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22018204) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-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-(2-pyridin-2-ylsulfonylethoxy)propyl]-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-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CCC(OCCS(=O)(=O)c1ccccn1)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1.

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

The InChIKey is YXMADVUGEXNYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrFN6O4S2/c1-2-29(44-12-13-47(42,43)31-8-3-4-11-36-31)33-41-28(19-46-33)26-16-24-27(17-37-26)38-20-39-32(24)40-23-9-10-30(25(34)15-23)45-18-21-6-5-7-22(35)14-21/h3-11,14-17,19-20,29H,2,12-13,18H2,1H3,(H,38,39,40).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 735.66 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-pyridin-2-ylsulfonylethoxy)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22018204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).