1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol

C24H30F4N6OS — CID 177052713

About 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol

1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol (PubChem CID 177052713) has the molecular formula C24H30F4N6OS and a molecular weight of 526.60 g/mol. Its IUPAC name is 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
• PubChem CID: 177052713
• Molecular Formula: C24H30F4N6OS
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.21
• IUPAC Name: 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol
• SMILES: CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(SNC3CCCCC3)cc2F)ncc1C(F)(F)F
• InChI: InChI=1S/C24H30F4N6OS/c1-23(2,35)14-30-12-15(11-29)21-18(24(26,27)28)13-31-22(33-21)32-20-9-8-17(10-19(20)25)36-34-16-6-4-3-5-7-16/h8-13,16,34-35H,3-7,14,29H2,1-2H3,(H,31,32,33)/b15-11+,30-12+
• InChIKey: SPJCYILIFWFHJB-KCXVRGMASA-N
• XLogP: 5.45
• TPSA: 108.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?

The IUPAC name of 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol (CID 177052713) is 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?

The canonical SMILES for 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol is CC(C)(O)C/N=C/C(=C\N)c1nc(Nc2ccc(SNC3CCCCC3)cc2F)ncc1C(F)(F)F.

What is the InChIKey of 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?

The InChIKey is SPJCYILIFWFHJB-KCXVRGMASA-N. The full InChI is InChI=1S/C24H30F4N6OS/c1-23(2,35)14-30-12-15(11-29)21-18(24(26,27)28)13-31-22(33-21)32-20-9-8-17(10-19(20)25)36-34-16-6-4-3-5-7-16/h8-13,16,34-35H,3-7,14,29H2,1-2H3,(H,31,32,33)/b15-11+,30-12+.

What are the key properties of 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol?

1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol has a molecular weight of 526.60 g/mol, XLogP of 5.45, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(E)-3-amino-2-[2-[4-(cyclohexylamino)sulfanyl-2-fluoroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]prop-2-enylidene]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 177052713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).