6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

C11H11ClN4 — CID 154972840

IUPAC6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCCCNc1cc(Cl)nc2[nH]cc(C#N)c12
InChIInChI=1S/C11H11ClN4/c1-2-3-14-8-4-9(12)16-11-10(8)7(5-13)6-15-11/h4,6H,2-3H2,1H3,(H2,14,15,16)
InChIKeyPVRCJFZTOBIABD-UHFFFAOYSA-N
MW234.69 g/mol
LogP2.91
Rot. Bonds3

About 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile

6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (PubChem CID 154972840) has the molecular formula C11H11ClN4 and a molecular weight of 234.69 g/mol. Its IUPAC name is 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
PubChem CID154972840
Molecular FormulaC11H11ClN4
Molecular Weight234.69 g/mol
Exact Mass234.07
IUPAC Name6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile
SMILESCCCNc1cc(Cl)nc2[nH]cc(C#N)c12
InChIInChI=1S/C11H11ClN4/c1-2-3-14-8-4-9(12)16-11-10(8)7(5-13)6-15-11/h4,6H,2-3H2,1H3,(H2,14,15,16)
InChIKeyPVRCJFZTOBIABD-UHFFFAOYSA-N
XLogP2.91
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(propylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 167370951
6-chloro-N-(2-methoxyethyl)-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 154972841
3,6-dichloro-N-propylpyridazin-4-amine
CID 23242655
5,8-dichloro-2-ethyl-N-propylquinolin-4-amine
CID 63480385
2-chloro-4-(pyridin-4-ylmethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 134480773
2-(propylamino)thiophene-3-carbonitrile
CID 63091632
2-[(6-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-4-(ethylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 150100537
7-chloro-4-oxo-1H-1,8-naphthyridine-3-carbonitrile
CID 146013293
6-chloro-2-methyl-N-propylpyrimidin-4-amine
CID 11074100
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
4-chloro-2-methyl-3-oxo-7H-pyrrolo[2,3-c]pyridazine-5-carbonitrile
CID 135547015
7-(butylamino)-3-chloroquinoline-6-carbonitrile
CID 70449030

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The IUPAC name of 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile (CID 154972840) is 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is CCCNc1cc(Cl)nc2[nH]cc(C#N)c12.
What is the InChIKey of 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
The InChIKey is PVRCJFZTOBIABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4/c1-2-3-14-8-4-9(12)16-11-10(8)7(5-13)6-15-11/h4,6H,2-3H2,1H3,(H2,14,15,16).
What are the key properties of 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile?
6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile has a molecular weight of 234.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(propylamino)-1H-pyrrolo[2,3-b]pyridine-3-carbonitrile is sourced from PubChem (CID 154972840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).