1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C31H37F3N6O3S — CID 118886377

About 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118886377) has the molecular formula C31H37F3N6O3S and a molecular weight of 630.74 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118886377
• Molecular Formula: C31H37F3N6O3S
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.26
• IUPAC Name: 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: CCCOCC(O)(CO)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
• InChI: InChI=1S/C31H37F3N6O3S/c1-3-10-43-18-30(42,17-41)16-40-23(14-35)11-25-20(2)21(4-5-27(25)40)15-39-8-6-22(7-9-39)38-28-26-12-24(13-31(32,33)34)44-29(26)37-19-36-28/h4-5,11-12,19,22,41-42H,3,6-10,13,15-18H2,1-2H3,(H,36,37,38)
• InChIKey: VTSGCRBXRNFRLL-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 119.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118886377) is 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is CCCOCC(O)(CO)Cn1c(C#N)cc2c(C)c(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.

What is the InChIKey of 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is VTSGCRBXRNFRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3S/c1-3-10-43-18-30(42,17-41)16-40-23(14-35)11-25-20(2)21(4-5-27(25)40)15-39-8-6-22(7-9-39)38-28-26-12-24(13-31(32,33)34)44-29(26)37-19-36-28/h4-5,11-12,19,22,41-42H,3,6-10,13,15-18H2,1-2H3,(H,36,37,38).

What are the key properties of 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 630.74 g/mol, XLogP of 5.16, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxy-2-(hydroxymethyl)-3-propoxypropyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118886377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).