1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C41H47N13O2 — CID 171406521

About 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406521) has the molecular formula C41H47N13O2 and a molecular weight of 753.92 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406521
• Molecular Formula: C41H47N13O2
• Molecular Weight: 753.92 g/mol
• Exact Mass: 753.40
• IUPAC Name: 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: N#Cc1cnc2c(cnn2-c2cc(NC3CCCC3)c(-n3cc(C4CCC(CCN5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)nn3)cn2)c1
• InChI: InChI=1S/C41H47N13O2/c42-23-29-21-31-25-45-54(40(31)44-24-29)38-22-35(46-32-3-1-2-4-32)37(26-43-38)53-27-36(48-49-53)30-7-5-28(6-8-30)13-15-50-17-19-51(20-18-50)33-9-11-34(12-10-33)52-16-14-39(55)47-41(52)56/h9-12,21-22,24-28,30,32H,1-8,13-20H2,(H,43,46)(H,47,55,56)
• InChIKey: JOWZUIVOUPUBMH-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 166.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	753.92
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The IUPAC name of 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406521) is 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is N#Cc1cnc2c(cnn2-c2cc(NC3CCCC3)c(-n3cc(C4CCC(CCN5CCN(c6ccc(N7CCC(=O)NC7=O)cc6)CC5)CC4)nn3)cn2)c1.

What is the InChIKey of 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The InChIKey is JOWZUIVOUPUBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N13O2/c42-23-29-21-31-25-45-54(40(31)44-24-29)38-22-35(46-32-3-1-2-4-32)37(26-43-38)53-27-36(48-49-53)30-7-5-28(6-8-30)13-15-50-17-19-51(20-18-50)33-9-11-34(12-10-33)52-16-14-39(55)47-41(52)56/h9-12,21-22,24-28,30,32H,1-8,13-20H2,(H,43,46)(H,47,55,56).

What are the key properties of 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 753.92 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopentylamino)-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).