2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile

C21H18N8 — CID 175980789

IUPAC2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc(N)c2cc(CN3CCC3)nn2c1-c1ccncn1
InChIInChI=1S/C21H18N8/c22-11-14-4-1-2-5-16(14)19-20(17-6-7-24-13-25-17)29-18(21(23)26-19)10-15(27-29)12-28-8-3-9-28/h1-2,4-7,10,13H,3,8-9,12H2,(H2,23,26)
InChIKeyBNUNKYDKQYUDEV-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.51
Rot. Bonds4

About 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile

2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile (PubChem CID 175980789) has the molecular formula C21H18N8 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
PubChem CID175980789
Molecular FormulaC21H18N8
Molecular Weight382.43 g/mol
Exact Mass382.17
IUPAC Name2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc(N)c2cc(CN3CCC3)nn2c1-c1ccncn1
InChIInChI=1S/C21H18N8/c22-11-14-4-1-2-5-16(14)19-20(17-6-7-24-13-25-17)29-18(21(23)26-19)10-15(27-29)12-28-8-3-9-28/h1-2,4-7,10,13H,3,8-9,12H2,(H2,23,26)
InChIKeyBNUNKYDKQYUDEV-UHFFFAOYSA-N
XLogP2.51
TPSA109.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-amino-2-(pyridin-2-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307207
2-[8-amino-2-[[2-(difluoromethoxy)-6-fluorophenyl]-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 175980755
2-[5-amino-2-(pyridin-2-ylamino)-8-pyrimidin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 175743326
2-[3-(2-cyanophenyl)-2-pyrimidin-4-ylphenyl]benzonitrile
CID 54598273
2-[2-(pyrimidin-4-ylmethyl)phenyl]benzonitrile
CID 174785420
1-methyl-6-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 121385708
3-[8-amino-2-[(2-fluorophenyl)-hydroxymethyl]-5-pyrimidin-4-yl-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]benzonitrile
CID 146307029
2-[4-amino-6-[(4-fluoropiperidin-1-yl)methyl]thieno[2,3-d]pyrimidin-2-yl]benzonitrile
CID 45278699
4-[[4-(2-cyanophenyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 75386146
6-(2-cyanophenyl)-N-[6-(morpholin-4-ylmethyl)-2-pyridinyl]imidazo[1,2-b]pyridazine-3-carboxamide;6-(2-cyanophenyl)-N-pyridin-4-ylimidazo[1,2-b]pyridazine-3-carboxamide;ethane
CID 144734857
4-amino-2,6-di(pyrimidin-4-yl)pyridine-3-carbonitrile
CID 138554948
4-[[4-[[4-[2-(2-amino-3-pyridinyl)-5-(4-cyano-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]methyl]pyrimidine-2-carbonitrile
CID 171599360

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The IUPAC name of 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile (CID 175980789) is 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile.
What is the SMILES notation for 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The canonical SMILES for 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile is N#Cc1ccccc1-c1nc(N)c2cc(CN3CCC3)nn2c1-c1ccncn1.
What is the InChIKey of 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile?
The InChIKey is BNUNKYDKQYUDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8/c22-11-14-4-1-2-5-16(14)19-20(17-6-7-24-13-25-17)29-18(21(23)26-19)10-15(27-29)12-28-8-3-9-28/h1-2,4-7,10,13H,3,8-9,12H2,(H2,23,26).
What are the key properties of 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile?
2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile has a molecular weight of 382.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-2-(azetidin-1-ylmethyl)-7-pyrimidin-4-ylpyrazolo[1,5-a]pyrazin-6-yl]benzonitrile is sourced from PubChem (CID 175980789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).