2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane

C25H40N6 — CID 143251796

About 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane

2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane (PubChem CID 143251796) has the molecular formula C25H40N6 and a molecular weight of 424.64 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane
• PubChem CID: 143251796
• Molecular Formula: C25H40N6
• Molecular Weight: 424.64 g/mol
• Exact Mass: 424.33
• IUPAC Name: 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane
• SMILES: C=C(N(C)CCC(C)(C)C#N)N1CC[C@@H](C)[C@@H](N(C)c2ccnc3[nH]ccc23)C1.CC
• InChI: InChI=1S/C23H34N6.C2H6/c1-17-9-13-29(18(2)27(5)14-10-23(3,4)16-24)15-21(17)28(6)20-8-12-26-22-19(20)7-11-25-22;1-2/h7-8,11-12,17,21H,2,9-10,13-15H2,1,3-6H3,(H,25,26);1-2H3/t17-,21+;/m1./s1
• InChIKey: KALZNBYIYFICGT-JKSHRDEXSA-N
• XLogP: 5.08
• TPSA: 62.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.64
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane?

The IUPAC name of 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane (CID 143251796) is 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane.

What is the SMILES notation for 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane?

The canonical SMILES for 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane is C=C(N(C)CCC(C)(C)C#N)N1CC[C@@H](C)[C@@H](N(C)c2ccnc3[nH]ccc23)C1.CC.

What is the InChIKey of 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane?

The InChIKey is KALZNBYIYFICGT-JKSHRDEXSA-N. The full InChI is InChI=1S/C23H34N6.C2H6/c1-17-9-13-29(18(2)27(5)14-10-23(3,4)16-24)15-21(17)28(6)20-8-12-26-22-19(20)7-11-25-22;1-2/h7-8,11-12,17,21H,2,9-10,13-15H2,1,3-6H3,(H,25,26);1-2H3/t17-,21+;/m1./s1.

What are the key properties of 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane?

2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane has a molecular weight of 424.64 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane is sourced from PubChem (CID 143251796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).