4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

C34H41N13 — CID 171496470

About 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (PubChem CID 171496470) has the molecular formula C34H41N13 and a molecular weight of 631.79 g/mol. Its IUPAC name is 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• PubChem CID: 171496470
• Molecular Formula: C34H41N13
• Molecular Weight: 631.79 g/mol
• Exact Mass: 631.36
• IUPAC Name: 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• SMILES: CC.CCN(N)/C=C(\N)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2n1
• InChI: InChI=1S/C32H35N13.C2H6/c1-2-44(36)20-25(34)26-9-10-27-32(40-26)45(31(41-27)24-4-3-14-38-30(24)35)23-7-5-21(6-8-23)19-43-16-12-22(13-17-43)39-28-11-15-37-29(18-33)42-28;1-2/h3-11,14-15,20,22H,2,12-13,16-17,19,34,36H2,1H3,(H2,35,38)(H,37,39,42);1-2H3/b25-20-
• InChIKey: QMBKANHETIODIG-RKVLWQGQSA-N
• XLogP: 4.28
• TPSA: 189.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.79
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The IUPAC name of 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (CID 171496470) is 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

What is the SMILES notation for 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The canonical SMILES for 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is CC.CCN(N)/C=C(\N)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2n1.

What is the InChIKey of 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

The InChIKey is QMBKANHETIODIG-RKVLWQGQSA-N. The full InChI is InChI=1S/C32H35N13.C2H6/c1-2-44(36)20-25(34)26-9-10-27-32(40-26)45(31(41-27)24-4-3-14-38-30(24)35)23-7-5-21(6-8-23)19-43-16-12-22(13-17-43)39-28-11-15-37-29(18-33)42-28;1-2/h3-11,14-15,20,22H,2,12-13,16-17,19,34,36H2,1H3,(H2,35,38)(H,37,39,42);1-2H3/b25-20-;.

What are the key properties of 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane has a molecular weight of 631.79 g/mol, XLogP of 4.28, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[5-[(Z)-1-amino-2-[amino(ethyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is sourced from PubChem (CID 171496470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).