4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

C29H27N11 — CID 135242097

IUPAC4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(Cc5ccc6c(c5)ncn6C)CC4)nc3)n2)cn1
InChIInChI=1S/C29H27N11/c1-36-19-32-24-11-20(3-5-26(24)36)16-38-7-9-39(10-8-38)27-6-4-21(13-31-27)28-29-22(12-30)14-34-40(29)18-25(35-28)23-15-33-37(2)17-23/h3-6,11,13-15,17-19H,7-10,16H2,1-2H3
InChIKeyMWRDOAVFIGSBAH-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.27
Rot. Bonds5

About 4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile

4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 135242097) has the molecular formula C29H27N11 and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID135242097
Molecular FormulaC29H27N11
Molecular Weight529.61 g/mol
Exact Mass529.25
IUPAC Name4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(Cc5ccc6c(c5)ncn6C)CC4)nc3)n2)cn1
InChIInChI=1S/C29H27N11/c1-36-19-32-24-11-20(3-5-26(24)36)16-38-7-9-39(10-8-38)27-6-4-21(13-31-27)28-29-22(12-30)14-34-40(29)18-25(35-28)23-15-33-37(2)17-23/h3-6,11,13-15,17-19H,7-10,16H2,1-2H3
InChIKeyMWRDOAVFIGSBAH-UHFFFAOYSA-N
XLogP3.27
TPSA108.99 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.61
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(1-methylbenzimidazol-5-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-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 135242097) is 4-[6-[4-[(1-methylbenzimidazol-5-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-[(1-methylbenzimidazol-5-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-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is Cn1cc(-c2cn3ncc(C#N)c3c(-c3ccc(N4CCN(Cc5ccc6c(c5)ncn6C)CC4)nc3)n2)cn1.
What is the InChIKey of 4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is MWRDOAVFIGSBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11/c1-36-19-32-24-11-20(3-5-26(24)36)16-38-7-9-39(10-8-38)27-6-4-21(13-31-27)28-29-22(12-30)14-34-40(29)18-25(35-28)23-15-33-37(2)17-23/h3-6,11,13-15,17-19H,7-10,16H2,1-2H3.
What are the key properties of 4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile?
4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 529.61 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(1-methylbenzimidazol-5-yl)methyl]piperazin-1-yl]-3-pyridinyl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 135242097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).