4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

C35H39N11 — CID 171494874

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (PubChem CID 171494874) has the molecular formula C35H39N11 and a molecular weight of 613.77 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• PubChem CID: 171494874
• Molecular Formula: C35H39N11
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.34
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane
• SMILES: C/C=C\C(=N/C)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2n1.CC
• InChI: InChI=1S/C33H33N11.C2H6/c1-3-5-26(36-2)27-11-12-28-33(40-27)44(32(41-28)25-6-4-16-38-31(25)35)24-9-7-22(8-10-24)21-43-18-14-23(15-19-43)39-29-13-17-37-30(20-34)42-29;1-2/h3-13,16-17,23H,14-15,18-19,21H2,1-2H3,(H2,35,38)(H,37,39,42);1-2H3/b5-3-,36-26+
• InChIKey: CTDXWDASPUOPOW-DGNOJJTDSA-N
• XLogP: 5.82
• TPSA: 146.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane (CID 171494874) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]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-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane?

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

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

The InChIKey is CTDXWDASPUOPOW-DGNOJJTDSA-N. The full InChI is InChI=1S/C33H33N11.C2H6/c1-3-5-26(36-2)27-11-12-28-33(40-27)44(32(41-28)25-6-4-16-38-31(25)35)24-9-7-22(8-10-24)21-43-18-14-23(15-19-43)39-29-13-17-37-30(20-34)42-29;1-2/h3-13,16-17,23H,14-15,18-19,21H2,1-2H3,(H2,35,38)(H,37,39,42);1-2H3/b5-3-,36-26+;.

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane has a molecular weight of 613.77 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-[N-methyl-C-[(Z)-prop-1-enyl]carbonimidoyl]imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile;ethane is sourced from PubChem (CID 171494874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).