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

C31H33N13 — CID 171495323

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

4-[[1-[[4-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171495323) has the molecular formula C31H33N13 and a molecular weight of 587.70 g/mol. Its IUPAC name is 4-[[1-[[4-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171495323
• Molecular Formula: C31H33N13
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.30
• IUPAC Name: 4-[[1-[[4-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: CN(N)/C(=C\N)c1ccc2nc(-c3cccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2n1
• InChI: InChI=1S/C31H33N13/c1-42(35)26(17-32)24-8-9-25-31(39-24)44(30(40-25)23-3-2-13-37-29(23)34)22-6-4-20(5-7-22)19-43-15-11-21(12-16-43)38-27-10-14-36-28(18-33)41-27/h2-10,13-14,17,21H,11-12,15-16,19,32,35H2,1H3,(H2,34,37)(H,36,38,41)/b26-17-
• InChIKey: DVEUKTBCDJIWFS-ONUIUJJFSA-N
• XLogP: 2.87
• TPSA: 189.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.70
LogP ≤ 5	2.87
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)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171495323) is 4-[[1-[[4-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

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

The canonical SMILES for 4-[[1-[[4-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is CN(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)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is DVEUKTBCDJIWFS-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H33N13/c1-42(35)26(17-32)24-8-9-25-31(39-24)44(30(40-25)23-3-2-13-37-29(23)34)22-6-4-20(5-7-22)19-43-15-11-21(12-16-43)38-27-10-14-36-28(18-33)41-27/h2-10,13-14,17,21H,11-12,15-16,19,32,35H2,1H3,(H2,34,37)(H,36,38,41)/b26-17-.

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

4-[[1-[[4-[5-[(Z)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 587.70 g/mol, XLogP of 2.87, 8 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)-2-amino-1-[amino(methyl)amino]ethenyl]-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).