1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C32H43F3N10OS — CID 145201999

About 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 145201999) has the molecular formula C32H43F3N10OS and a molecular weight of 672.83 g/mol. Its IUPAC name is 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 145201999
• Molecular Formula: C32H43F3N10OS
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.33
• IUPAC Name: 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C=S(N)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6c5CCN(CC(F)(F)F)C6)CC4)ccc32)CC1
• InChI: InChI=1S/C32H43F3N10OS/c1-23-24(3-4-30-28(23)17-26(18-36)45(30)16-13-41-11-14-44(15-12-41)47(2,37)46)19-42-8-5-25(6-9-42)40-31-27-7-10-43(21-32(33,34)35)20-29(27)38-22-39-31/h3-4,17,22,25H,2,5-16,19-21H2,1H3,(H2,37,46)(H,38,39,40)
• InChIKey: BCCVWQKNBJCWON-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 122.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 145201999) is 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=S(N)(=O)N1CCN(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6c5CCN(CC(F)(F)F)C6)CC4)ccc32)CC1.

What is the InChIKey of 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is BCCVWQKNBJCWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N10OS/c1-23-24(3-4-30-28(23)17-26(18-36)45(30)16-13-41-11-14-44(15-12-41)47(2,37)46)19-42-8-5-25(6-9-42)40-31-27-7-10-43(21-32(33,34)35)20-29(27)38-22-39-31/h3-4,17,22,25H,2,5-16,19-21H2,1H3,(H2,37,46)(H,38,39,40).

What are the key properties of 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 672.83 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)piperazin-1-yl]ethyl]-4-methyl-5-[[4-[[7-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 145201999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).