N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine

C20H21ClFN5O3S — CID 18176167

IUPACN-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
SMILESCN(C)CCCO/C=C/S(=O)(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C20H21ClFN5O3S/c1-27(2)6-3-7-30-8-9-31(28,29)19-11-15-18(12-23-19)24-13-25-20(15)26-14-4-5-17(22)16(21)10-14/h4-5,8-13H,3,6-7H2,1-2H3,(H,24,25,26)/b9-8+
InChIKeyGBWDDWPBDXOPOD-CMDGGOBGSA-N
MW465.94 g/mol
LogP3.77
Rot. Bonds9

About N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine (PubChem CID 18176167) has the molecular formula C20H21ClFN5O3S and a molecular weight of 465.94 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
PubChem CID18176167
Molecular FormulaC20H21ClFN5O3S
Molecular Weight465.94 g/mol
Exact Mass465.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine
SMILESCN(C)CCCO/C=C/S(=O)(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIInChI=1S/C20H21ClFN5O3S/c1-27(2)6-3-7-30-8-9-31(28,29)19-11-15-18(12-23-19)24-13-25-20(15)26-14-4-5-17(22)16(21)10-14/h4-5,8-13H,3,6-7H2,1-2H3,(H,24,25,26)/b9-8+
InChIKeyGBWDDWPBDXOPOD-CMDGGOBGSA-N
XLogP3.77
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine (CID 18176167) is N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine is CN(C)CCCO/C=C/S(=O)(=O)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is GBWDDWPBDXOPOD-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21ClFN5O3S/c1-27(2)6-3-7-30-8-9-31(28,29)19-11-15-18(12-23-19)24-13-25-20(15)26-14-4-5-17(22)16(21)10-14/h4-5,8-13H,3,6-7H2,1-2H3,(H,24,25,26)/b9-8+.
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 465.94 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-[(E)-2-[3-(dimethylamino)propoxy]ethenyl]sulfonylpyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 18176167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).