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

C26H22ClF3N4O2S — CID 162647055

IUPAC(8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCl.NC1=NC(c2ccc(F)cc2)C2=C(N1)/C(=C/c1ccc(F)cc1)CN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C26H21F3N4O2S.ClH/c27-19-5-1-16(2-6-19)13-18-14-33(36(34,35)22-11-9-21(29)10-12-22)15-23-24(31-26(30)32-25(18)23)17-3-7-20(28)8-4-17;/h1-13,24H,14-15H2,(H3,30,31,32);1H/b18-13+;
InChIKeyHDSLMFVNUQKTTN-PUBYZPQMSA-N
MW547.00 g/mol
LogP4.53
Rot. Bonds4

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

(8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (PubChem CID 162647055) has the molecular formula C26H22ClF3N4O2S and a molecular weight of 547.00 g/mol. Its IUPAC name is (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name(8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
PubChem CID162647055
Molecular FormulaC26H22ClF3N4O2S
Molecular Weight547.00 g/mol
Exact Mass546.11
IUPAC Name(8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride
SMILESCl.NC1=NC(c2ccc(F)cc2)C2=C(N1)/C(=C/c1ccc(F)cc1)CN(S(=O)(=O)c1ccc(F)cc1)C2
InChIInChI=1S/C26H21F3N4O2S.ClH/c27-19-5-1-16(2-6-19)13-18-14-33(36(34,35)22-11-9-21(29)10-12-22)15-23-24(31-26(30)32-25(18)23)17-3-7-20(28)8-4-17;/h1-13,24H,14-15H2,(H3,30,31,32);1H/b18-13+;
InChIKeyHDSLMFVNUQKTTN-PUBYZPQMSA-N
XLogP4.53
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.00
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride (CID 162647055) is (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is Cl.NC1=NC(c2ccc(F)cc2)C2=C(N1)/C(=C/c1ccc(F)cc1)CN(S(=O)(=O)c1ccc(F)cc1)C2.
What is the InChIKey of (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
The InChIKey is HDSLMFVNUQKTTN-PUBYZPQMSA-N. The full InChI is InChI=1S/C26H21F3N4O2S.ClH/c27-19-5-1-16(2-6-19)13-18-14-33(36(34,35)22-11-9-21(29)10-12-22)15-23-24(31-26(30)32-25(18)23)17-3-7-20(28)8-4-17;/h1-13,24H,14-15H2,(H3,30,31,32);1H/b18-13+;.
What are the key properties of (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride?
(8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride has a molecular weight of 547.00 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-(4-fluorophenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 162647055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).