1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C33H39F3N8S — CID 130380757

About 1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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 130380757) has the molecular formula C33H39F3N8S and a molecular weight of 636.79 g/mol. Its IUPAC name is 1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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: 130380757
• Molecular Formula: C33H39F3N8S
• Molecular Weight: 636.79 g/mol
• Exact Mass: 636.30
• IUPAC Name: 1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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)n2CCN1CCC2(CCNC2)C1
• InChI: InChI=1S/C33H39F3N8S/c1-22-23(2-3-29-27(22)14-25(17-37)44(29)13-12-43-11-7-32(20-43)6-8-38-19-32)18-42-9-4-24(5-10-42)41-30-28-15-26(16-33(34,35)36)45-31(28)40-21-39-30/h2-3,14-15,21,24,38H,4-13,16,18-20H2,1H3,(H,39,40,41)
• InChIKey: AWHPHYUECXKUKZ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 85.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.79
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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 130380757) is 1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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)n2CCN1CCC2(CCNC2)C1.

What is the InChIKey of 1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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 AWHPHYUECXKUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N8S/c1-22-23(2-3-29-27(22)14-25(17-37)44(29)13-12-43-11-7-32(20-43)6-8-38-19-32)18-42-9-4-24(5-10-42)41-30-28-15-26(16-33(34,35)36)45-31(28)40-21-39-30/h2-3,14-15,21,24,38H,4-13,16,18-20H2,1H3,(H,39,40,41).

What are the key properties of 1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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 636.79 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,7-diazaspiro[4.4]nonan-2-yl)ethyl]-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 130380757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).