3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile

C23H18N10 — CID 155195699

IUPAC3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)c4ncncc34)n2)cn1
InChIInChI=1S/C23H18N10/c1-31-11-16(9-29-31)19-13-33-20(2-5-28-33)21(30-19)18-12-32(22-17(18)10-26-14-27-22)23(3-4-24)6-15(7-23)8-25/h2,5,9-15H,3,6-7H2,1H3
InChIKeyONBOSTUISXPTRN-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.08
Rot. Bonds4

About 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile

3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile (PubChem CID 155195699) has the molecular formula C23H18N10 and a molecular weight of 434.47 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile
PubChem CID155195699
Molecular FormulaC23H18N10
Molecular Weight434.47 g/mol
Exact Mass434.17
IUPAC Name3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile
SMILESCn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)c4ncncc34)n2)cn1
InChIInChI=1S/C23H18N10/c1-31-11-16(9-29-31)19-13-33-20(2-5-28-33)21(30-19)18-12-32(22-17(18)10-26-14-27-22)23(3-4-24)6-15(7-23)8-25/h2,5,9-15H,3,6-7H2,1H3
InChIKeyONBOSTUISXPTRN-UHFFFAOYSA-N
XLogP3.08
TPSA126.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile (CID 155195699) is 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile is Cn1cc(-c2cn3nccc3c(-c3cn(C4(CC#N)CC(C#N)C4)c4ncncc34)n2)cn1.
What is the InChIKey of 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile?
The InChIKey is ONBOSTUISXPTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N10/c1-31-11-16(9-29-31)19-13-33-20(2-5-28-33)21(30-19)18-12-32(22-17(18)10-26-14-27-22)23(3-4-24)6-15(7-23)8-25/h2,5,9-15H,3,6-7H2,1H3.
What are the key properties of 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile has a molecular weight of 434.47 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 155195699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).