[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile

C17H21N6O4P — CID 174645704

IUPAC[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile
SMILESCCC#N.O=P(O)(O)On1cc(-c2ncnc3[nH]ccc23)c(C2CCCC2)n1
InChIInChI=1S/C14H16N5O4P.C3H5N/c20-24(21,22)23-19-7-11(12(18-19)9-3-1-2-4-9)13-10-5-6-15-14(10)17-8-16-13;1-2-3-4/h5-9H,1-4H2,(H,15,16,17)(H2,20,21,22);2H2,1H3
InChIKeyGQNKKBGIFHEYTB-UHFFFAOYSA-N
MW404.37 g/mol
LogP2.92
Rot. Bonds4

About [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile

[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile (PubChem CID 174645704) has the molecular formula C17H21N6O4P and a molecular weight of 404.37 g/mol. Its IUPAC name is [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile.

Molecular Properties

Compound Name[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile
PubChem CID174645704
Molecular FormulaC17H21N6O4P
Molecular Weight404.37 g/mol
Exact Mass404.14
IUPAC Name[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile
SMILESCCC#N.O=P(O)(O)On1cc(-c2ncnc3[nH]ccc23)c(C2CCCC2)n1
InChIInChI=1S/C14H16N5O4P.C3H5N/c20-24(21,22)23-19-7-11(12(18-19)9-3-1-2-4-9)13-10-5-6-15-14(10)17-8-16-13;1-2-3-4/h5-9H,1-4H2,(H,15,16,17)(H2,20,21,22);2H2,1H3
InChIKeyGQNKKBGIFHEYTB-UHFFFAOYSA-N
XLogP2.92
TPSA149.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-cyclopropyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate
CID 174645719
3-[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 154809832
3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]prop-2-enenitrile;phosphoric acid
CID 175691880
N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552
4-[(5S)-5-ethylcyclononyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 166898093
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
CID 158961346
3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 155301816
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427634
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779

Frequently Asked Questions

What is the IUPAC name of [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile?
The IUPAC name of [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile (CID 174645704) is [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile.
What is the SMILES notation for [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile?
The canonical SMILES for [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile is CCC#N.O=P(O)(O)On1cc(-c2ncnc3[nH]ccc23)c(C2CCCC2)n1.
What is the InChIKey of [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile?
The InChIKey is GQNKKBGIFHEYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N5O4P.C3H5N/c20-24(21,22)23-19-7-11(12(18-19)9-3-1-2-4-9)13-10-5-6-15-14(10)17-8-16-13;1-2-3-4/h5-9H,1-4H2,(H,15,16,17)(H2,20,21,22);2H2,1H3.
What are the key properties of [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile?
[3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile has a molecular weight of 404.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopentyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl] dihydrogen phosphate;propanenitrile is sourced from PubChem (CID 174645704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).