5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine

C41H66F4N6S — CID 170953139

About 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine

5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine (PubChem CID 170953139) has the molecular formula C41H66F4N6S and a molecular weight of 751.08 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine.

Molecular Properties

• Compound Name: 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine
• PubChem CID: 170953139
• Molecular Formula: C41H66F4N6S
• Molecular Weight: 751.08 g/mol
• Exact Mass: 750.50
• IUPAC Name: 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine
• SMILES: CCC1CCN(C/C=C(\C)F)CC1.CCCC(C)CC(CC(C)CC)NSc1ccc(Nc2ncc(C(C)(F)F)c(N3CCCC(C)C3)n2)c(F)c1
• InChI: InChI=1S/C30H46F3N5S.C11H20FN/c1-7-10-21(4)16-23(15-20(3)8-2)37-39-24-12-13-27(26(31)17-24)35-29-34-18-25(30(6,32)33)28(36-29)38-14-9-11-22(5)19-38;1-3-11-5-8-13(9-6-11)7-4-10(2)12/h12-13,17-18,20-23,37H,7-11,14-16,19H2,1-6H3,(H,34,35,36);4,11H,3,5-9H2,1-2H3/b;10-4+
• InChIKey: MQGNCFNCFGUZFE-YNOAVSCASA-N
• XLogP: 11.92
• TPSA: 56.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.08
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine?

The IUPAC name of 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine (CID 170953139) is 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine.

What is the SMILES notation for 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine?

The canonical SMILES for 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine is CCC1CCN(C/C=C(\C)F)CC1.CCCC(C)CC(CC(C)CC)NSc1ccc(Nc2ncc(C(C)(F)F)c(N3CCCC(C)C3)n2)c(F)c1.

What is the InChIKey of 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine?

The InChIKey is MQGNCFNCFGUZFE-YNOAVSCASA-N. The full InChI is InChI=1S/C30H46F3N5S.C11H20FN/c1-7-10-21(4)16-23(15-20(3)8-2)37-39-24-12-13-27(26(31)17-24)35-29-34-18-25(30(6,32)33)28(36-29)38-14-9-11-22(5)19-38;1-3-11-5-8-13(9-6-11)7-4-10(2)12/h12-13,17-18,20-23,37H,7-11,14-16,19H2,1-6H3,(H,34,35,36);4,11H,3,5-9H2,1-2H3/b;10-4+.

What are the key properties of 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine?

5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine has a molecular weight of 751.08 g/mol, XLogP of 11.92, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine is sourced from PubChem (CID 170953139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).