2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

C28H31N7 — CID 130338175

About 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 130338175) has the molecular formula C28H31N7 and a molecular weight of 465.61 g/mol. Its IUPAC name is 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• PubChem CID: 130338175
• Molecular Formula: C28H31N7
• Molecular Weight: 465.61 g/mol
• Exact Mass: 465.26
• IUPAC Name: 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile
• SMILES: CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC#N)CC1
• InChI: InChI=1S/C28H31N7/c1-28(2,20-30)27-10-9-22(19-32-27)31-14-5-6-23-18-24-25(33-21-11-15-34(3)16-12-21)7-4-8-26(24)35(23)17-13-29/h4,7-10,18-19,21,31,33H,11-12,14-17H2,1-3H3
• InChIKey: IUHYJDQPSYKCHC-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.61
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The IUPAC name of 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile (CID 130338175) is 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is CN1CCC(Nc2cccc3c2cc(C#CCNc2ccc(C(C)(C)C#N)nc2)n3CC#N)CC1.

What is the InChIKey of 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

The InChIKey is IUHYJDQPSYKCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7/c1-28(2,20-30)27-10-9-22(19-32-27)31-14-5-6-23-18-24-25(33-21-11-15-34(3)16-12-21)7-4-8-26(24)35(23)17-13-29/h4,7-10,18-19,21,31,33H,11-12,14-17H2,1-3H3.

What are the key properties of 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile?

2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 465.61 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[1-(cyanomethyl)-4-[(1-methylpiperidin-4-yl)amino]indol-2-yl]prop-2-ynylamino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 130338175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).