1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C40H44N12O2 — CID 171406678

About 1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406678) has the molecular formula C40H44N12O2 and a molecular weight of 724.87 g/mol. Its IUPAC name is 1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-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-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406678
• Molecular Formula: C40H44N12O2
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.37
• IUPAC Name: 1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: N#Cc1cnc2c(cnn2-c2cc(NC3CC3)c(-n3cc(C4CCC(CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)nn3)cn2)c1
• InChI: InChI=1S/C40H44N12O2/c41-21-27-19-30-23-44-52(39(30)43-22-27)37-20-34(45-31-7-8-31)36(24-42-37)51-25-35(47-48-51)29-3-1-26(2-4-29)13-14-49-15-17-50(18-16-49)32-9-5-28(6-10-32)33-11-12-38(53)46-40(33)54/h5-6,9-10,19-20,22-26,29,31,33H,1-4,7-8,11-18H2,(H,42,45)(H,46,53,54)
• InChIKey: XLUWIVUEYKJJDQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 162.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-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-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406678) is 1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-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-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-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-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is N#Cc1cnc2c(cnn2-c2cc(NC3CC3)c(-n3cc(C4CCC(CCN5CCN(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)CC4)nn3)cn2)c1.

What is the InChIKey of 1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The InChIKey is XLUWIVUEYKJJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N12O2/c41-21-27-19-30-23-44-52(39(30)43-22-27)37-20-34(45-31-7-8-31)36(24-42-37)51-25-35(47-48-51)29-3-1-26(2-4-29)13-14-49-15-17-50(18-16-49)32-9-5-28(6-10-32)33-11-12-38(53)46-40(33)54/h5-6,9-10,19-20,22-26,29,31,33H,1-4,7-8,11-18H2,(H,42,45)(H,46,53,54).

What are the key properties of 1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 724.87 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyclopropylamino)-5-[4-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).