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

C29H28BrFN6O3S2 — CID 69320231

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-ethylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 69320231) has the molecular formula C29H28BrFN6O3S2 and a molecular weight of 671.62 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-ethylsulfonylethylamino)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-(1-ethylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 69320231
• Molecular Formula: C29H28BrFN6O3S2
• Molecular Weight: 671.62 g/mol
• Exact Mass: 670.08
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-ethylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCS(=O)(=O)C(C)NC(C)c1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1
• InChI: InChI=1S/C29H28BrFN6O3S2/c1-4-42(38,39)18(3)35-17(2)29-37-26(15-41-29)24-12-22-25(13-32-24)33-16-34-28(22)36-21-8-9-27(23(30)11-21)40-14-19-6-5-7-20(31)10-19/h5-13,15-18,35H,4,14H2,1-3H3,(H,33,34,36)
• InChIKey: BNSBIBRCVRDARK-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-ethylsulfonylethylamino)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-(1-ethylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 69320231) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-ethylsulfonylethylamino)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-(1-ethylsulfonylethylamino)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-(1-ethylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CCS(=O)(=O)C(C)NC(C)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-(1-ethylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is BNSBIBRCVRDARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrFN6O3S2/c1-4-42(38,39)18(3)35-17(2)29-37-26(15-41-29)24-12-22-25(13-32-24)33-16-34-28(22)36-21-8-9-27(23(30)11-21)40-14-19-6-5-7-20(31)10-19/h5-13,15-18,35H,4,14H2,1-3H3,(H,33,34,36).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-ethylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 671.62 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(1-ethylsulfonylethylamino)ethyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 69320231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).