4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

C54H51N21 — CID 170182686

About 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 170182686) has the molecular formula C54H51N21 and a molecular weight of 994.15 g/mol. Its IUPAC name is 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 170182686
• Molecular Formula: C54H51N21
• Molecular Weight: 994.15 g/mol
• Exact Mass: 993.46
• IUPAC Name: 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: CN(CCn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(Cc5ccccn5)CC4)nc3)n2)cn1)c1ccc(CN2CCN(c3ccc(-c4nc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
• InChI: InChI=1S/C54H51N21/c1-67(48-9-6-38(25-58-48)32-69-14-18-71(19-15-69)49-10-7-39(26-59-49)51-53-41(23-55)28-63-74(53)36-46(65-51)43-30-61-68(2)33-43)13-22-73-34-44(31-62-73)47-37-75-54(42(24-56)29-64-75)52(66-47)40-8-11-50(60-27-40)72-20-16-70(17-21-72)35-45-5-3-4-12-57-45/h3-12,25-31,33-34,36-37H,13-22,32,35H2,1-2H3
• InChIKey: QDCZYWKCKOXNDD-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 211.36 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.15
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The IUPAC name of 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 170182686) is 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

What is the SMILES notation for 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The canonical SMILES for 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is CN(CCn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(Cc5ccccn5)CC4)nc3)n2)cn1)c1ccc(CN2CCN(c3ccc(-c4nc(-c5cnn(C)c5)cn5ncc(C#N)c45)cn3)CC2)cn1.

What is the InChIKey of 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

The InChIKey is QDCZYWKCKOXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51N21/c1-67(48-9-6-38(25-58-48)32-69-14-18-71(19-15-69)49-10-7-39(26-59-49)51-53-41(23-55)28-63-74(53)36-46(65-51)43-30-61-68(2)33-43)13-22-73-34-44(31-62-73)47-37-75-54(42(24-56)29-64-75)52(66-47)40-8-11-50(60-27-40)72-20-16-70(17-21-72)35-45-5-3-4-12-57-45/h3-12,25-31,33-34,36-37H,13-22,32,35H2,1-2H3.

What are the key properties of 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?

4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 994.15 g/mol, XLogP of 5.47, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[[6-[2-[4-[3-cyano-4-[6-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]ethyl-methylamino]-3-pyridinyl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 170182686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).