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

C39H44N16O2 — CID 171406561

About 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile

6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (PubChem CID 171406561) has the molecular formula C39H44N16O2 and a molecular weight of 768.89 g/mol. Its IUPAC name is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
• PubChem CID: 171406561
• Molecular Formula: C39H44N16O2
• Molecular Weight: 768.89 g/mol
• Exact Mass: 768.38
• IUPAC Name: 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile
• SMILES: C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1-n1cc(C2CCC(CCN3CCN(c4ccc(N5CCC(=O)NC5=O)cn4)[C@H](C)C3)CC2)nn1
• InChI: InChI=1S/C39H44N16O2/c1-24(17-40)46-31-16-35(55-38-29(19-45-55)15-28(18-41)37(42)48-38)44-21-33(31)54-23-32(49-50-54)27-5-3-26(4-6-27)9-11-51-13-14-52(25(2)22-51)34-8-7-30(20-43-34)53-12-10-36(56)47-39(53)57/h7-8,15-16,19-21,23-27H,3-6,9-14,22H2,1-2H3,(H2,42,48)(H,44,46)(H,47,56,57)/t24-,25-,26?,27?/m1/s1
• InChIKey: WRSNDSPRHLGQKS-BINWOUKTSA-N
• XLogP: 3.89
• TPSA: 228.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

The IUPAC name of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile (CID 171406561) is 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile.

What is the SMILES notation for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

The canonical SMILES for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is C[C@H](C#N)Nc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1-n1cc(C2CCC(CCN3CCN(c4ccc(N5CCC(=O)NC5=O)cn4)[C@H](C)C3)CC2)nn1.

What is the InChIKey of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

The InChIKey is WRSNDSPRHLGQKS-BINWOUKTSA-N. The full InChI is InChI=1S/C39H44N16O2/c1-24(17-40)46-31-16-35(55-38-29(19-45-55)15-28(18-41)37(42)48-38)44-21-33(31)54-23-32(49-50-54)27-5-3-26(4-6-27)9-11-51-13-14-52(25(2)22-51)34-8-7-30(20-43-34)53-12-10-36(56)47-39(53)57/h7-8,15-16,19-21,23-27H,3-6,9-14,22H2,1-2H3,(H2,42,48)(H,44,46)(H,47,56,57)/t24-,25-,26?,27?/m1/s1.

What are the key properties of 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile?

6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile has a molecular weight of 768.89 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-[4-[[(1R)-1-cyanoethyl]amino]-5-[4-[4-[2-[(3R)-4-[5-(2,4-dioxo-1,3-diazinan-1-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]ethyl]cyclohexyl]triazol-1-yl]-2-pyridinyl]pyrazolo[3,4-b]pyridine-5-carbonitrile is sourced from PubChem (CID 171406561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).