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

C28H26BrFN6O3S2 — CID 22018308

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22018308) has the molecular formula C28H26BrFN6O3S2 and a molecular weight of 657.59 g/mol. Its IUPAC name is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-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-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22018308
• Molecular Formula: C28H26BrFN6O3S2
• Molecular Weight: 657.59 g/mol
• Exact Mass: 656.07
• IUPAC Name: N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CCS(=O)(=O)CCNCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1
• InChI: InChI=1S/C28H26BrFN6O3S2/c1-2-41(37,38)9-8-31-14-27-36-25(16-40-27)23-12-21-24(13-32-23)33-17-34-28(21)35-20-6-7-26(22(29)11-20)39-15-18-4-3-5-19(30)10-18/h3-7,10-13,16-17,31H,2,8-9,14-15H2,1H3,(H,33,34,35)
• InChIKey: UQKKSVDZFRNRRU-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-ethylsulfonylethylamino)methyl]-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-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine (CID 22018308) is N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-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-[(2-ethylsulfonylethylamino)methyl]-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-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is CCS(=O)(=O)CCNCc1nc(-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-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is UQKKSVDZFRNRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN6O3S2/c1-2-41(37,38)9-8-31-14-27-36-25(16-40-27)23-12-21-24(13-32-23)33-17-34-28(21)35-20-6-7-26(22(29)11-20)39-15-18-4-3-5-19(30)10-18/h3-7,10-13,16-17,31H,2,8-9,14-15H2,1H3,(H,33,34,35).

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

N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 657.59 g/mol, XLogP of 5.90, 12 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-[(2-ethylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22018308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).