7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride

C7H5ClN4 — CID 174939516

IUPAC7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1c[nH]c2ncncc12
InChIInChI=1S/C7H4N4.ClH/c8-1-5-2-10-7-6(5)3-9-4-11-7;/h2-4H,(H,9,10,11);1H
InChIKeyLBQYTFZEZJNUCU-UHFFFAOYSA-N
MW180.60 g/mol
LogP1.25
Rot. Bonds

About 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride

7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride (PubChem CID 174939516) has the molecular formula C7H5ClN4 and a molecular weight of 180.60 g/mol. Its IUPAC name is 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride
PubChem CID174939516
Molecular FormulaC7H5ClN4
Molecular Weight180.60 g/mol
Exact Mass180.02
IUPAC Name7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride
SMILESCl.N#Cc1c[nH]c2ncncc12
InChIInChI=1S/C7H4N4.ClH/c8-1-5-2-10-7-6(5)3-9-4-11-7;/h2-4H,(H,9,10,11);1H
InChIKeyLBQYTFZEZJNUCU-UHFFFAOYSA-N
XLogP1.25
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.60
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride?
The IUPAC name of 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride (CID 174939516) is 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride.
What is the SMILES notation for 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride?
The canonical SMILES for 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride is Cl.N#Cc1c[nH]c2ncncc12.
What is the InChIKey of 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride?
The InChIKey is LBQYTFZEZJNUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4.ClH/c8-1-5-2-10-7-6(5)3-9-4-11-7;/h2-4H,(H,9,10,11);1H.
What are the key properties of 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride?
7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride has a molecular weight of 180.60 g/mol, XLogP of 1.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride is sourced from PubChem (CID 174939516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).