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

C32H25BrFN5O4S2 — CID 22018113

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

6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 22018113) has the molecular formula C32H25BrFN5O4S2 and a molecular weight of 706.62 g/mol. Its IUPAC name is 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 22018113
• Molecular Formula: C32H25BrFN5O4S2
• Molecular Weight: 706.62 g/mol
• Exact Mass: 705.05
• IUPAC Name: 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine
• SMILES: O=S(=O)(CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)c1ccccc1
• InChI: InChI=1S/C32H25BrFN5O4S2/c33-26-14-23(9-10-30(26)43-17-21-5-4-6-22(34)13-21)38-32-25-15-27(35-16-28(25)36-20-37-32)29-19-44-31(39-29)18-42-11-12-45(40,41)24-7-2-1-3-8-24/h1-10,13-16,19-20H,11-12,17-18H2,(H,36,37,38)
• InChIKey: XCPXWTATEJKQBI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 116.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.62
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
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 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine (CID 22018113) is 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine is O=S(=O)(CCOCc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)c1ccccc1.

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

The InChIKey is XCPXWTATEJKQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrFN5O4S2/c33-26-14-23(9-10-30(26)43-17-21-5-4-6-22(34)13-21)38-32-25-15-27(35-16-28(25)36-20-37-32)29-19-44-31(39-29)18-42-11-12-45(40,41)24-7-2-1-3-8-24/h1-10,13-16,19-20H,11-12,17-18H2,(H,36,37,38).

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

6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 706.62 g/mol, XLogP of 7.36, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(benzenesulfonyl)ethoxymethyl]-1,3-thiazol-4-yl]-N-[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 22018113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).