5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile

C31H37N9S — CID 145371200

About 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile

5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile (PubChem CID 145371200) has the molecular formula C31H37N9S and a molecular weight of 567.77 g/mol. Its IUPAC name is 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile
• PubChem CID: 145371200
• Molecular Formula: C31H37N9S
• Molecular Weight: 567.77 g/mol
• Exact Mass: 567.29
• IUPAC Name: 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile
• SMILES: CCc1cc2c(NC3CCN(Cc4ccc5c(cc(C#N)n5CC(C)c5ccn[nH]5)c4C)CC3)nc(NC)nc2s1
• InChI: InChI=1S/C31H37N9S/c1-5-24-15-26-29(36-31(33-4)37-30(26)41-24)35-22-9-12-39(13-10-22)18-21-6-7-28-25(20(21)3)14-23(16-32)40(28)17-19(2)27-8-11-34-38-27/h6-8,11,14-15,19,22H,5,9-10,12-13,17-18H2,1-4H3,(H,34,38)(H2,33,35,36,37)
• InChIKey: QJYYVLZBXQNWQS-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 110.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.77
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile?

The IUPAC name of 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile (CID 145371200) is 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile.

What is the SMILES notation for 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile?

The canonical SMILES for 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile is CCc1cc2c(NC3CCN(Cc4ccc5c(cc(C#N)n5CC(C)c5ccn[nH]5)c4C)CC3)nc(NC)nc2s1.

What is the InChIKey of 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile?

The InChIKey is QJYYVLZBXQNWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9S/c1-5-24-15-26-29(36-31(33-4)37-30(26)41-24)35-22-9-12-39(13-10-22)18-21-6-7-28-25(20(21)3)14-23(16-32)40(28)17-19(2)27-8-11-34-38-27/h6-8,11,14-15,19,22H,5,9-10,12-13,17-18H2,1-4H3,(H,34,38)(H2,33,35,36,37).

What are the key properties of 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile?

5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile has a molecular weight of 567.77 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-4-methyl-1-[2-(1H-pyrazol-5-yl)propyl]indole-2-carbonitrile is sourced from PubChem (CID 145371200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).