5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile

C38H42ClN13O2 — CID 171406785

About 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile

5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile (PubChem CID 171406785) has the molecular formula C38H42ClN13O2 and a molecular weight of 748.30 g/mol. Its IUPAC name is 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile
• PubChem CID: 171406785
• Molecular Formula: C38H42ClN13O2
• Molecular Weight: 748.30 g/mol
• Exact Mass: 747.33
• IUPAC Name: 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile
• SMILES: C[C@H](C#N)Nc1cc(Nc2ncc(C#N)cc2Cl)ncc1-n1cc(C2CCC(CCN3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)nn1
• InChI: InChI=1S/C38H42ClN13O2/c1-25(20-40)44-32-19-35(45-37-31(39)18-27(21-41)22-43-37)42-23-34(32)52-24-33(47-48-52)28-4-2-26(3-5-28)10-12-49-14-16-50(17-15-49)29-6-8-30(9-7-29)51-13-11-36(53)46-38(51)54/h6-9,18-19,22-26,28H,2-5,10-17H2,1H3,(H,46,53,54)(H2,42,43,44,45)/t25-,26?,28?/m1/s1
• InChIKey: AEGWUKAKLWDLHL-DIXXZCBKSA-N
• XLogP: 5.58
• TPSA: 184.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.30
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
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 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile?

The IUPAC name of 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile (CID 171406785) is 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile?

The canonical SMILES for 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile is C[C@H](C#N)Nc1cc(Nc2ncc(C#N)cc2Cl)ncc1-n1cc(C2CCC(CCN3CCN(c4ccc(N5CCC(=O)NC5=O)cc4)CC3)CC2)nn1.

What is the InChIKey of 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile?

The InChIKey is AEGWUKAKLWDLHL-DIXXZCBKSA-N. The full InChI is InChI=1S/C38H42ClN13O2/c1-25(20-40)44-32-19-35(45-37-31(39)18-27(21-41)22-43-37)42-23-34(32)52-24-33(47-48-52)28-4-2-26(3-5-28)10-12-49-14-16-50(17-15-49)29-6-8-30(9-7-29)51-13-11-36(53)46-38(51)54/h6-9,18-19,22-26,28H,2-5,10-17H2,1H3,(H,46,53,54)(H2,42,43,44,45)/t25-,26?,28?/m1/s1.

What are the key properties of 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile?

5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile has a molecular weight of 748.30 g/mol, XLogP of 5.58, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[[4-[[(1R)-1-cyanoethyl]amino]-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]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 171406785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).