3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile

C18H18N6 — CID 95146143

IUPAC3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
SMILESCN(c1ncnc2c1cnn2CCC#N)[C@@H]1CCc2ccccc21
InChIInChI=1S/C18H18N6/c1-23(16-8-7-13-5-2-3-6-14(13)16)17-15-11-22-24(10-4-9-19)18(15)21-12-20-17/h2-3,5-6,11-12,16H,4,7-8,10H2,1H3/t16-/m1/s1
InChIKeyINATVAMMVFMAMQ-MRXNPFEDSA-N
MW318.38 g/mol
LogP2.86
Rot. Bonds4

About 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile

3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile (PubChem CID 95146143) has the molecular formula C18H18N6 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
PubChem CID95146143
Molecular FormulaC18H18N6
Molecular Weight318.38 g/mol
Exact Mass318.16
IUPAC Name3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile
SMILESCN(c1ncnc2c1cnn2CCC#N)[C@@H]1CCc2ccccc21
InChIInChI=1S/C18H18N6/c1-23(16-8-7-13-5-2-3-6-14(13)16)17-15-11-22-24(10-4-9-19)18(15)21-12-20-17/h2-3,5-6,11-12,16H,4,7-8,10H2,1H3/t16-/m1/s1
InChIKeyINATVAMMVFMAMQ-MRXNPFEDSA-N
XLogP2.86
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile (CID 95146143) is 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile is CN(c1ncnc2c1cnn2CCC#N)[C@@H]1CCc2ccccc21.
What is the InChIKey of 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is INATVAMMVFMAMQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N6/c1-23(16-8-7-13-5-2-3-6-14(13)16)17-15-11-22-24(10-4-9-19)18(15)21-12-20-17/h2-3,5-6,11-12,16H,4,7-8,10H2,1H3/t16-/m1/s1.
What are the key properties of 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile?
3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 318.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]-methylamino]pyrazolo[5,4-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 95146143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).