3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile

C18H20N6 — CID 138749939

IUPAC3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile
SMILESN#CCC(C1CCCC1)C1C=C(c2ncnc3[nH]ccc23)C(N)=N1
InChIInChI=1S/C18H20N6/c19-7-5-12(11-3-1-2-4-11)15-9-14(17(20)24-15)16-13-6-8-21-18(13)23-10-22-16/h6,8-12,15H,1-5H2,(H2,20,24)(H,21,22,23)
InChIKeyGBOIDDZQGKUHSL-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.80
Rot. Bonds4

About 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile

3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile (PubChem CID 138749939) has the molecular formula C18H20N6 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile.

Molecular Properties

Compound Name3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile
PubChem CID138749939
Molecular FormulaC18H20N6
Molecular Weight320.40 g/mol
Exact Mass320.17
IUPAC Name3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile
SMILESN#CCC(C1CCCC1)C1C=C(c2ncnc3[nH]ccc23)C(N)=N1
InChIInChI=1S/C18H20N6/c19-7-5-12(11-3-1-2-4-11)15-9-14(17(20)24-15)16-13-6-8-21-18(13)23-10-22-16/h6,8-12,15H,1-5H2,(H2,20,24)(H,21,22,23)
InChIKeyGBOIDDZQGKUHSL-UHFFFAOYSA-N
XLogP2.80
TPSA103.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis((3R)-3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile);hydrochloride
CID 158961346
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-cyclopentylpropanenitrile
CID 121427634
(3R)-3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile;3-cyclopentyl-3-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,3-oxazol-2-yl]propanenitrile
CID 158779191
N-[4-(3-cyano-2-cyclopentylpropyl)-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-2H-azepin-7-yl]methanesulfonamide
CID 155301826
N-[1-[(1R)-2-cyano-1-cyclopentylethyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-3-yl]acetamide
CID 121427552
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673
but-2-enedioic acid;3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 74388868
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
3-cyclopentyl-3-[3-(1-fluorobutyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 155301816
[(S)-cyclopentyl-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]iodanuidylformonitrile
CID 163860957
3-[(1R,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 59556202
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile?
The IUPAC name of 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile (CID 138749939) is 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile.
What is the SMILES notation for 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile?
The canonical SMILES for 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile is N#CCC(C1CCCC1)C1C=C(c2ncnc3[nH]ccc23)C(N)=N1.
What is the InChIKey of 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile?
The InChIKey is GBOIDDZQGKUHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6/c19-7-5-12(11-3-1-2-4-11)15-9-14(17(20)24-15)16-13-6-8-21-18(13)23-10-22-16/h6,8-12,15H,1-5H2,(H2,20,24)(H,21,22,23).
What are the key properties of 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile?
3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile has a molecular weight of 320.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2H-pyrrol-2-yl]-3-cyclopentylpropanenitrile is sourced from PubChem (CID 138749939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).