5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine

C24H25ClN6 — CID 90412431

IUPAC5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCc5ccncc5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C24H25ClN6/c1-31-12-7-17(8-13-31)21-14-19-18(6-11-27-24(19)29-21)23-20(25)2-3-22(30-23)28-15-16-4-9-26-10-5-16/h2-6,9-11,14,17H,7-8,12-13,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyJSJOGCJKTLAUML-UHFFFAOYSA-N
MW432.96 g/mol
LogP5.09
Rot. Bonds5

About 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine

5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine (PubChem CID 90412431) has the molecular formula C24H25ClN6 and a molecular weight of 432.96 g/mol. Its IUPAC name is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
PubChem CID90412431
Molecular FormulaC24H25ClN6
Molecular Weight432.96 g/mol
Exact Mass432.18
IUPAC Name5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCc5ccncc5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C24H25ClN6/c1-31-12-7-17(8-13-31)21-14-19-18(6-11-27-24(19)29-21)23-20(25)2-3-22(30-23)28-15-16-4-9-26-10-5-16/h2-6,9-11,14,17H,7-8,12-13,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyJSJOGCJKTLAUML-UHFFFAOYSA-N
XLogP5.09
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.96
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine (CID 90412431) is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine is CN1CCC(c2cc3c(-c4nc(NCc5ccncc5)ccc4Cl)ccnc3[nH]2)CC1.
What is the InChIKey of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine?
The InChIKey is JSJOGCJKTLAUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6/c1-31-12-7-17(8-13-31)21-14-19-18(6-11-27-24(19)29-21)23-20(25)2-3-22(30-23)28-15-16-4-9-26-10-5-16/h2-6,9-11,14,17H,7-8,12-13,15H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine?
5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine has a molecular weight of 432.96 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 90412431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).