4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile

C18H24N6O2 — CID 176593916

IUPAC4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
SMILESC[C@H](Oc1nc(C#N)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C18H24N6O2/c1-12(14-6-5-8-23(14)2)26-18-13-11-20-24(16-7-3-4-9-25-16)17(13)21-15(10-19)22-18/h11-12,14,16H,3-9H2,1-2H3/t12-,14-,16?/m0/s1
InChIKeyTUEJHBBQCCHGPS-GKPPEQDDSA-N
MW356.43 g/mol
LogP2.26
Rot. Bonds4

About 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile

4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile (PubChem CID 176593916) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
PubChem CID176593916
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
SMILESC[C@H](Oc1nc(C#N)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C18H24N6O2/c1-12(14-6-5-8-23(14)2)26-18-13-11-20-24(16-7-3-4-9-25-16)17(13)21-15(10-19)22-18/h11-12,14,16H,3-9H2,1-2H3/t12-,14-,16?/m0/s1
InChIKeyTUEJHBBQCCHGPS-GKPPEQDDSA-N
XLogP2.26
TPSA89.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1-Methyl-4-propan-2-yloxypyrazolo[5,4-d]pyrimidin-6-yl)morpholine
CID 70702027
6-Chloro-4-ethoxy-1-(oxan-4-yl)pyrazolo[5,4-d]pyrimidine
CID 177653087
1-(2,2-Dimethylpropyl)-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-d]pyrimidine-6-carbonitrile
CID 11210117
(S)-4-(piperidin-3-yloxy)-1-((2-(trimethylsilyl)ethoxy)methyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 86706463
4-[6-chloro-1-(tetrahydro-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yloxy]-cyclohexanol
CID 90421200
3-Ethoxy-1-(oxetan-3-yl)-6-propan-2-ylpyrazolo[3,4-d]pyrimidine
CID 168208910
3-Ethoxy-6-methyl-1-(oxetan-3-yl)pyrazolo[3,4-d]pyrimidine
CID 168209427
methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
CID 172612389
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
CID 172612820
6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
CID 176593794
methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
CID 176593821
Ethane;3,6,10-trimethyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178105945

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile (CID 176593916) is 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile is C[C@H](Oc1nc(C#N)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C.
What is the InChIKey of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile?
The InChIKey is TUEJHBBQCCHGPS-GKPPEQDDSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-12(14-6-5-8-23(14)2)26-18-13-11-20-24(16-7-3-4-9-25-16)17(13)21-15(10-19)22-18/h11-12,14,16H,3-9H2,1-2H3/t12-,14-,16?/m0/s1.
What are the key properties of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile?
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 176593916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).