3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile

C17H17N7O — CID 138685129

IUPAC3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile
SMILESN#CCC(C1CCCC1=O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
InChIInChI=1S/C17H17N7O/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15/h5,7-10,13H,1-4H2,(H2,19,23)(H,20,21,22)
InChIKeyWQOPABONTOHUPB-UHFFFAOYSA-N
MW335.37 g/mol
LogP2.23
Rot. Bonds4

About 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile

3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile (PubChem CID 138685129) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile.

Molecular Properties

Compound Name3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile
PubChem CID138685129
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile
SMILESN#CCC(C1CCCC1=O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1
InChIInChI=1S/C17H17N7O/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15/h5,7-10,13H,1-4H2,(H2,19,23)(H,20,21,22)
InChIKeyWQOPABONTOHUPB-UHFFFAOYSA-N
XLogP2.23
TPSA126.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile?
The IUPAC name of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile (CID 138685129) is 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile.
What is the SMILES notation for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile?
The canonical SMILES for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile is N#CCC(C1CCCC1=O)n1cc(-c2ncnc3[nH]ccc23)c(N)n1.
What is the InChIKey of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile?
The InChIKey is WQOPABONTOHUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c18-6-4-13(10-2-1-3-14(10)25)24-8-12(16(19)23-24)15-11-5-7-20-17(11)22-9-21-15/h5,7-10,13H,1-4H2,(H2,19,23)(H,20,21,22).
What are the key properties of 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile?
3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile has a molecular weight of 335.37 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-(2-oxocyclopentyl)propanenitrile is sourced from PubChem (CID 138685129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).