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

C33H39F3N6O2S — CID 118886401

About 1-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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 118886401) has the molecular formula C33H39F3N6O2S and a molecular weight of 640.78 g/mol. Its IUPAC name is 1-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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: 118886401
• Molecular Formula: C33H39F3N6O2S
• Molecular Weight: 640.78 g/mol
• Exact Mass: 640.28
• IUPAC Name: 1-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)(CO)CCCC1CC1
• InChI: InChI=1S/C33H39F3N6O2S/c1-21-23(6-7-29-27(21)13-25(16-37)42(29)18-32(44,19-43)10-2-3-22-4-5-22)17-41-11-8-24(9-12-41)40-30-28-14-26(15-33(34,35)36)45-31(28)39-20-38-30/h6-7,13-14,20,22,24,43-44H,2-5,8-12,15,17-19H2,1H3,(H,38,39,40)
• InChIKey: UVFSDESQQZEWEU-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 110.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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 118886401) is 1-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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 Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)(CO)CCCC1CC1.

What is the InChIKey of 1-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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 UVFSDESQQZEWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N6O2S/c1-21-23(6-7-29-27(21)13-25(16-37)42(29)18-32(44,19-43)10-2-3-22-4-5-22)17-41-11-8-24(9-12-41)40-30-28-14-26(15-33(34,35)36)45-31(28)39-20-38-30/h6-7,13-14,20,22,24,43-44H,2-5,8-12,15,17-19H2,1H3,(H,38,39,40).

What are the key properties of 1-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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 640.78 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-cyclopropyl-2-hydroxy-2-(hydroxymethyl)pentyl]-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 118886401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).