(3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

C17H20N6 — CID 70673384

IUPAC(3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2ncnc3c2CCN3)cn1
InChIInChI=1S/C17H20N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h9-12,15H,1-6,8H2,(H,19,20,21)/t15-/m1/s1
InChIKeyUETFOWMIAKXOBV-OAHLLOKOSA-N
MW308.39 g/mol
LogP2.95
Rot. Bonds4

About (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile

(3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (PubChem CID 70673384) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name(3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
PubChem CID70673384
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name(3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
SMILESN#CC[C@H](C1CCCC1)n1cc(-c2ncnc3c2CCN3)cn1
InChIInChI=1S/C17H20N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h9-12,15H,1-6,8H2,(H,19,20,21)/t15-/m1/s1
InChIKeyUETFOWMIAKXOBV-OAHLLOKOSA-N
XLogP2.95
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The IUPAC name of (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile (CID 70673384) is (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile.
What is the SMILES notation for (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The canonical SMILES for (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3c2CCN3)cn1.
What is the InChIKey of (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
The InChIKey is UETFOWMIAKXOBV-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h9-12,15H,1-6,8H2,(H,19,20,21)/t15-/m1/s1.
What are the key properties of (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile?
(3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile has a molecular weight of 308.39 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclopentyl-3-[4-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 70673384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).