4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile

C30H31N11O — CID 135241887

IUPAC4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCOc1ccc(CN2CCN(c3ccc(-c4nc(-c5cnn(C6CN(C)C6)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
InChIInChI=1S/C30H31N11O/c1-37-18-25(19-37)40-17-24(15-34-40)26-20-41-30(23(11-31)14-35-41)29(36-26)22-4-5-27(32-13-22)39-9-7-38(8-10-39)16-21-3-6-28(42-2)33-12-21/h3-6,12-15,17,20,25H,7-10,16,18-19H2,1-2H3
InChIKeyKHBZKIXOIIIWAN-UHFFFAOYSA-N
MW561.65 g/mol
LogP2.74
Rot. Bonds7

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

4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 135241887) has the molecular formula C30H31N11O and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
PubChem CID135241887
Molecular FormulaC30H31N11O
Molecular Weight561.65 g/mol
Exact Mass561.27
IUPAC Name4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile
SMILESCOc1ccc(CN2CCN(c3ccc(-c4nc(-c5cnn(C6CN(C)C6)c5)cn5ncc(C#N)c45)cn3)CC2)cn1
InChIInChI=1S/C30H31N11O/c1-37-18-25(19-37)40-17-24(15-34-40)26-20-41-30(23(11-31)14-35-41)29(36-26)22-4-5-27(32-13-22)39-9-7-38(8-10-39)16-21-3-6-28(42-2)33-12-21/h3-6,12-15,17,20,25H,7-10,16,18-19H2,1-2H3
InChIKeyKHBZKIXOIIIWAN-UHFFFAOYSA-N
XLogP2.74
TPSA116.53 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The IUPAC name of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile (CID 135241887) is 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile.
What is the SMILES notation for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The canonical SMILES for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is COc1ccc(CN2CCN(c3ccc(-c4nc(-c5cnn(C6CN(C)C6)c5)cn5ncc(C#N)c45)cn3)CC2)cn1.
What is the InChIKey of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is KHBZKIXOIIIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N11O/c1-37-18-25(19-37)40-17-24(15-34-40)26-20-41-30(23(11-31)14-35-41)29(36-26)22-4-5-27(32-13-22)39-9-7-38(8-10-39)16-21-3-6-28(42-2)33-12-21/h3-6,12-15,17,20,25H,7-10,16,18-19H2,1-2H3.
What are the key properties of 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile?
4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 561.65 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(6-methoxy-3-pyridinyl)methyl]piperazin-1-yl]-3-pyridinyl]-6-[1-(1-methylazetidin-3-yl)pyrazol-4-yl]pyrazolo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 135241887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).