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

C28H26BrFN6O3S2 — CID 68876299

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

N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide (PubChem CID 68876299) has the molecular formula C28H26BrFN6O3S2 and a molecular weight of 657.59 g/mol. Its IUPAC name is N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide.

Molecular Properties

• Compound Name: N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide
• PubChem CID: 68876299
• Molecular Formula: C28H26BrFN6O3S2
• Molecular Weight: 657.59 g/mol
• Exact Mass: 656.07
• IUPAC Name: N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide
• SMILES: CCN(Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)S(=O)(=O)CC
• InChI: InChI=1S/C28H26BrFN6O3S2/c1-3-36(41(37,38)4-2)14-27-35-25(16-40-27)23-12-21-24(13-31-23)32-17-33-28(21)34-20-8-9-26(22(29)11-20)39-15-18-6-5-7-19(30)10-18/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,32,33,34)
• InChIKey: YHOWURGZZPDXQB-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.59
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide?

The IUPAC name of N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide (CID 68876299) is N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide.

What is the SMILES notation for N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide?

The canonical SMILES for N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide is CCN(Cc1nc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Br)c4)ncnc3cn2)cs1)S(=O)(=O)CC.

What is the InChIKey of N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide?

The InChIKey is YHOWURGZZPDXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrFN6O3S2/c1-3-36(41(37,38)4-2)14-27-35-25(16-40-27)23-12-21-24(13-31-23)32-17-33-28(21)34-20-8-9-26(22(29)11-20)39-15-18-6-5-7-19(30)10-18/h5-13,16-17H,3-4,14-15H2,1-2H3,(H,32,33,34).

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

N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide has a molecular weight of 657.59 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-[3-bromo-4-[(3-fluorophenyl)methoxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-1,3-thiazol-2-yl]methyl]-N-ethylethanesulfonamide is sourced from PubChem (CID 68876299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).