1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C29H36F3N6P — CID 145039377

About 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 145039377) has the molecular formula C29H36F3N6P and a molecular weight of 556.62 g/mol. Its IUPAC name is 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 145039377
• Molecular Formula: C29H36F3N6P
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.27
• IUPAC Name: 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C/C(=C\c1c(C)ncnc1NC1CCN(Cc2ccc3c(cc(C#N)n3CP(C)C)c2C)CC1)CC(F)(F)F
• InChI: InChI=1S/C29H36F3N6P/c1-19(14-29(30,31)32)12-26-21(3)34-17-35-28(26)36-23-8-10-37(11-9-23)16-22-6-7-27-25(20(22)2)13-24(15-33)38(27)18-39(4)5/h6-7,12-13,17,23H,8-11,14,16,18H2,1-5H3,(H,34,35,36)/b19-12+
• InChIKey: AFBZDIRUBJXTIF-XDHOZWIPSA-N
• XLogP: 7.05
• TPSA: 69.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 145039377) is 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C/C(=C\c1c(C)ncnc1NC1CCN(Cc2ccc3c(cc(C#N)n3CP(C)C)c2C)CC1)CC(F)(F)F.

What is the InChIKey of 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is AFBZDIRUBJXTIF-XDHOZWIPSA-N. The full InChI is InChI=1S/C29H36F3N6P/c1-19(14-29(30,31)32)12-26-21(3)34-17-35-28(26)36-23-8-10-37(11-9-23)16-22-6-7-27-25(20(22)2)13-24(15-33)38(27)18-39(4)5/h6-7,12-13,17,23H,8-11,14,16,18H2,1-5H3,(H,34,35,36)/b19-12+.

What are the key properties of 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 556.62 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylphosphanylmethyl)-4-methyl-5-[[4-[[6-methyl-5-[(E)-4,4,4-trifluoro-2-methylbut-1-enyl]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 145039377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).