4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide

C22H20FN5O3S — CID 24962561

IUPAC4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
SMILESCCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(S(N)(=O)=O)cc3)nc12
InChIInChI=1S/C22H20FN5O3S/c1-2-31-21-20-19(27-22(28-21)25-13-14-3-7-16(23)8-4-14)12-11-18(26-20)15-5-9-17(10-6-15)32(24,29)30/h3-12H,2,13H2,1H3,(H2,24,29,30)(H,25,27,28)
InChIKeyICORIRZFIMDYED-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.49
Rot. Bonds7

About 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide

4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide (PubChem CID 24962561) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
PubChem CID24962561
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
SMILESCCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(S(N)(=O)=O)cc3)nc12
InChIInChI=1S/C22H20FN5O3S/c1-2-31-21-20-19(27-22(28-21)25-13-14-3-7-16(23)8-4-14)12-11-18(26-20)15-5-9-17(10-6-15)32(24,29)30/h3-12H,2,13H2,1H3,(H2,24,29,30)(H,25,27,28)
InChIKeyICORIRZFIMDYED-UHFFFAOYSA-N
XLogP3.49
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?
The IUPAC name of 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide (CID 24962561) is 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide is CCOc1nc(NCc2ccc(F)cc2)nc2ccc(-c3ccc(S(N)(=O)=O)cc3)nc12.
What is the InChIKey of 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?
The InChIKey is ICORIRZFIMDYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-2-31-21-20-19(27-22(28-21)25-13-14-3-7-16(23)8-4-14)12-11-18(26-20)15-5-9-17(10-6-15)32(24,29)30/h3-12H,2,13H2,1H3,(H2,24,29,30)(H,25,27,28).
What are the key properties of 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide?
4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide has a molecular weight of 453.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-2-[(4-fluorophenyl)methylamino]pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide is sourced from PubChem (CID 24962561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).