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

C51H46N22O — CID 170182683

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

4-[6-[4-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 170182683) has the molecular formula C51H46N22O and a molecular weight of 983.08 g/mol. Its IUPAC name is 4-[6-[4-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]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-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• PubChem CID: 170182683
• Molecular Formula: C51H46N22O
• Molecular Weight: 983.08 g/mol
• Exact Mass: 982.42
• IUPAC Name: 4-[6-[4-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
• SMILES: COc1ncc(CN2CCN(c3ccc(-c4nc(-c5cnn(Cc6ccnc(CN7CCN(c8ccc(-c9nc(-c%10cnn(C)c%10)cn%10ncc(C#N)c9%10)cn8)CC7)n6)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
• InChI: InChI=1S/C51H46N22O/c1-66-28-39(25-59-66)42-31-72-49(37(17-52)23-61-72)47(64-42)35-3-6-46(56-21-35)70-15-11-68(12-16-70)33-44-54-8-7-41(63-44)30-71-29-40(26-60-71)43-32-73-50(38(18-53)24-62-73)48(65-43)36-4-5-45(55-22-36)69-13-9-67(10-14-69)27-34-19-57-51(74-2)58-20-34/h3-8,19-26,28-29,31-32H,9-16,27,30,33H2,1-2H3
• InChIKey: LOELKIRUTQHPEI-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 243.13 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.08
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]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-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 170182683) is 4-[6-[4-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]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-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]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-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1ncc(CN2CCN(c3ccc(-c4nc(-c5cnn(Cc6ccnc(CN7CCN(c8ccc(-c9nc(-c%10cnn(C)c%10)cn%10ncc(C#N)c9%10)cn8)CC7)n6)c5)cn5ncc(C#N)c45)cn3)CC2)cn1.

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

The InChIKey is LOELKIRUTQHPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N22O/c1-66-28-39(25-59-66)42-31-72-49(37(17-52)23-61-72)47(64-42)35-3-6-46(56-21-35)70-15-11-68(12-16-70)33-44-54-8-7-41(63-44)30-71-29-40(26-60-71)43-32-73-50(38(18-53)24-62-73)48(65-43)36-4-5-45(55-22-36)69-13-9-67(10-14-69)27-34-19-57-51(74-2)58-20-34/h3-8,19-26,28-29,31-32H,9-16,27,30,33H2,1-2H3.

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

4-[6-[4-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 983.08 g/mol, XLogP of 4.18, 13 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[[4-[[4-[3-cyano-4-[6-[4-[(2-methoxypyrimidin-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrazin-6-yl]pyrazol-1-yl]methyl]pyrimidin-2-yl]methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 170182683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).