(8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine

C26H21ClF2N4O2S — CID 162652527

IUPAC(8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESNC1=NC(c2ccc(F)cc2)C2=C(N1)/C(=C/c1ccc(F)cc1)CN(S(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C26H21ClF2N4O2S/c27-19-5-11-22(12-6-19)36(34,35)33-14-18(13-16-1-7-20(28)8-2-16)25-23(15-33)24(31-26(30)32-25)17-3-9-21(29)10-4-17/h1-13,24H,14-15H2,(H3,30,31,32)/b18-13+
InChIKeyKRSUTQWGGXPUBS-QGOAFFKASA-N
MW527.00 g/mol
LogP4.62
Rot. Bonds4

About (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine

(8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine (PubChem CID 162652527) has the molecular formula C26H21ClF2N4O2S and a molecular weight of 527.00 g/mol. Its IUPAC name is (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name(8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
PubChem CID162652527
Molecular FormulaC26H21ClF2N4O2S
Molecular Weight527.00 g/mol
Exact Mass526.10
IUPAC Name(8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESNC1=NC(c2ccc(F)cc2)C2=C(N1)/C(=C/c1ccc(F)cc1)CN(S(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C26H21ClF2N4O2S/c27-19-5-11-22(12-6-19)36(34,35)33-14-18(13-16-1-7-20(28)8-2-16)25-23(15-33)24(31-26(30)32-25)17-3-9-21(29)10-4-17/h1-13,24H,14-15H2,(H3,30,31,32)/b18-13+
InChIKeyKRSUTQWGGXPUBS-QGOAFFKASA-N
XLogP4.62
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.00
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine (CID 162652527) is (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine is NC1=NC(c2ccc(F)cc2)C2=C(N1)/C(=C/c1ccc(F)cc1)CN(S(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is KRSUTQWGGXPUBS-QGOAFFKASA-N. The full InChI is InChI=1S/C26H21ClF2N4O2S/c27-19-5-11-22(12-6-19)36(34,35)33-14-18(13-16-1-7-20(28)8-2-16)25-23(15-33)24(31-26(30)32-25)17-3-9-21(29)10-4-17/h1-13,24H,14-15H2,(H3,30,31,32)/b18-13+.
What are the key properties of (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
(8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 527.00 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-6-(4-chlorophenyl)sulfonyl-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 162652527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).