3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine

C17H18ClN5 — CID 11587926

IUPAC3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESClc1cnc2[nH]cc(-c3ccnc(N4CCCCCC4)n3)c2c1
InChIInChI=1S/C17H18ClN5/c18-12-9-13-14(11-21-16(13)20-10-12)15-5-6-19-17(22-15)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,20,21)
InChIKeyOJFMIYVZTLFSGA-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.05
Rot. Bonds2

About 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine

3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 11587926) has the molecular formula C17H18ClN5 and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
PubChem CID11587926
Molecular FormulaC17H18ClN5
Molecular Weight327.82 g/mol
Exact Mass327.13
IUPAC Name3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine
SMILESClc1cnc2[nH]cc(-c3ccnc(N4CCCCCC4)n3)c2c1
InChIInChI=1S/C17H18ClN5/c18-12-9-13-14(11-21-16(13)20-10-12)15-5-6-19-17(22-15)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,20,21)
InChIKeyOJFMIYVZTLFSGA-UHFFFAOYSA-N
XLogP4.05
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine (CID 11587926) is 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is Clc1cnc2[nH]cc(-c3ccnc(N4CCCCCC4)n3)c2c1.
What is the InChIKey of 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is OJFMIYVZTLFSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5/c18-12-9-13-14(11-21-16(13)20-10-12)15-5-6-19-17(22-15)23-7-3-1-2-4-8-23/h5-6,9-11H,1-4,7-8H2,(H,20,21).
What are the key properties of 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine?
3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 327.82 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)pyrimidin-4-yl]-5-chloro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 11587926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).