1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile

C40H44N14O3 — CID 171406823

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

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (PubChem CID 171406823) has the molecular formula C40H44N14O3 and a molecular weight of 768.89 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406823
• Molecular Formula: C40H44N14O3
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.37
• IUPAC Name: 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile
• SMILES: COc1cc(N2CCN(CCC3CCC(c4cn(-c5cnc(-n6ncc7cc(C#N)cnc76)cc5N[C@H](C)C#N)nn4)CC3)CC2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C40H44N14O3/c1-26(20-41)46-32-19-37(54-39-30(23-45-54)17-28(21-42)22-44-39)43-24-35(32)53-25-33(48-49-53)29-5-3-27(4-6-29)9-11-50-13-15-51(16-14-50)31-7-8-34(36(18-31)57-2)52-12-10-38(55)47-40(52)56/h7-8,17-19,22-27,29H,3-6,9-16H2,1-2H3,(H,43,46)(H,47,55,56)/t26-,27?,29?/m1/s1
• InChIKey: QKLIDUSUEJUMSD-JTENNJLISA-N
• XLogP: 4.53
• TPSA: 199.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile (CID 171406823) is 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]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-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is COc1cc(N2CCN(CCC3CCC(c4cn(-c5cnc(-n6ncc7cc(C#N)cnc76)cc5N[C@H](C)C#N)nn4)CC3)CC2)ccc1N1CCC(=O)NC1=O.

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

The InChIKey is QKLIDUSUEJUMSD-JTENNJLISA-N. The full InChI is InChI=1S/C40H44N14O3/c1-26(20-41)46-32-19-37(54-39-30(23-45-54)17-28(21-42)22-44-39)43-24-35(32)53-25-33(48-49-53)29-5-3-27(4-6-29)9-11-50-13-15-51(16-14-50)31-7-8-34(36(18-31)57-2)52-12-10-38(55)47-40(52)56/h7-8,17-19,22-27,29H,3-6,9-16H2,1-2H3,(H,43,46)(H,47,55,56)/t26-,27?,29?/m1/s1.

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

1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile has a molecular weight of 768.89 g/mol, XLogP of 4.53, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[4-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methoxyphenyl]piperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[5,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).