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

C19H24N6O2 — CID 172612820

IUPAC4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
SMILESC=C[C@H](Oc1nc(C#N)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C19H24N6O2/c1-3-15(14-7-6-9-24(14)2)27-19-13-12-21-25(17-8-4-5-10-26-17)18(13)22-16(11-20)23-19/h3,12,14-15,17H,1,4-10H2,2H3/t14-,15-,17?/m0/s1
InChIKeyQOTRLXOKXCXJNK-GIIGEWEBSA-N
MW368.44 g/mol
LogP2.42
Rot. Bonds5

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

4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile (PubChem CID 172612820) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
PubChem CID172612820
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
SMILESC=C[C@H](Oc1nc(C#N)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C
InChIInChI=1S/C19H24N6O2/c1-3-15(14-7-6-9-24(14)2)27-19-13-12-21-25(17-8-4-5-10-26-17)18(13)22-16(11-20)23-19/h3,12,14-15,17H,1,4-10H2,2H3/t14-,15-,17?/m0/s1
InChIKeyQOTRLXOKXCXJNK-GIIGEWEBSA-N
XLogP2.42
TPSA89.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1-Methyl-4-propan-2-yloxypyrazolo[5,4-d]pyrimidin-6-yl)morpholine
CID 70702027
1-(2,2-Dimethylpropyl)-3-(2-morpholin-4-ylethoxy)pyrazolo[3,4-d]pyrimidine-6-carbonitrile
CID 11210117
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
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
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
CID 176593916
1-Methyl-4-(pyrrolidin-2-ylmethoxy)pyrazolo[5,4-d]pyrimidine
CID 62347643

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile (CID 172612820) is 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-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]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile is C=C[C@H](Oc1nc(C#N)nc2c1cnn2C1CCCCO1)[C@@H]1CCCN1C.
What is the InChIKey of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile?
The InChIKey is QOTRLXOKXCXJNK-GIIGEWEBSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-3-15(14-7-6-9-24(14)2)27-19-13-12-21-25(17-8-4-5-10-26-17)18(13)22-16(11-20)23-19/h3,12,14-15,17H,1,4-10H2,2H3/t14-,15-,17?/m0/s1.
What are the key properties of 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile?
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile has a molecular weight of 368.44 g/mol, XLogP of 2.42, 5 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]prop-2-enoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 172612820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).