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

C27H24F2N4O2S — CID 162652402

IUPAC(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)N2CC3=C(NC(N)=NC3c3ccccc3F)/C(=C/c3ccccc3F)C2)cc1
InChIInChI=1S/C27H24F2N4O2S/c1-17-10-12-20(13-11-17)36(34,35)33-15-19(14-18-6-2-4-8-23(18)28)25-22(16-33)26(32-27(30)31-25)21-7-3-5-9-24(21)29/h2-14,26H,15-16H2,1H3,(H3,30,31,32)/b19-14+
InChIKeyQSRITWRBBVZPRB-XMHGGMMESA-N
MW506.58 g/mol
LogP4.27
Rot. Bonds4

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

(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine (PubChem CID 162652402) has the molecular formula C27H24F2N4O2S and a molecular weight of 506.58 g/mol. Its IUPAC name is (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
PubChem CID162652402
Molecular FormulaC27H24F2N4O2S
Molecular Weight506.58 g/mol
Exact Mass506.16
IUPAC Name(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
SMILESCc1ccc(S(=O)(=O)N2CC3=C(NC(N)=NC3c3ccccc3F)/C(=C/c3ccccc3F)C2)cc1
InChIInChI=1S/C27H24F2N4O2S/c1-17-10-12-20(13-11-17)36(34,35)33-15-19(14-18-6-2-4-8-23(18)28)25-22(16-33)26(32-27(30)31-25)21-7-3-5-9-24(21)29/h2-14,26H,15-16H2,1H3,(H3,30,31,32)/b19-14+
InChIKeyQSRITWRBBVZPRB-XMHGGMMESA-N
XLogP4.27
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 2257302
(8E)-4-(2,4-dichlorophenyl)-8-[(2,4-dichlorophenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 102599145
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
(7E)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one
CID 11290694
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 73050935
(3E,5E)-3-[(2-fluorophenyl)methylidene]-5-(pyridin-3-ylmethylidene)-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 155561364
2-methyl-5-(4-methylphenyl)sulfonyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole
CID 15231190
3,5-bis[(3,5-difluorophenyl)methylidene]-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 78158196
4-[(3E,5E)-3-[(2-fluorophenyl)methylidene]-4-oxo-5-(pyridin-3-ylmethylidene)piperidin-1-yl]sulfonylbenzonitrile
CID 155524271
1-(4-bromophenyl)sulfonyl-3-[(2-fluorophenyl)methylidene]-5-pyridin-3-ylpiperidin-4-one
CID 163364315

Frequently Asked Questions

What is the IUPAC name of (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The IUPAC name of (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine (CID 162652402) is (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine.
What is the SMILES notation for (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The canonical SMILES for (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine is Cc1ccc(S(=O)(=O)N2CC3=C(NC(N)=NC3c3ccccc3F)/C(=C/c3ccccc3F)C2)cc1.
What is the InChIKey of (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
The InChIKey is QSRITWRBBVZPRB-XMHGGMMESA-N. The full InChI is InChI=1S/C27H24F2N4O2S/c1-17-10-12-20(13-11-17)36(34,35)33-15-19(14-18-6-2-4-8-23(18)28)25-22(16-33)26(32-27(30)31-25)21-7-3-5-9-24(21)29/h2-14,26H,15-16H2,1H3,(H3,30,31,32)/b19-14+.
What are the key properties of (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine?
(8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine has a molecular weight of 506.58 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-(4-methylphenyl)sulfonyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine is sourced from PubChem (CID 162652402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).