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

C24H31ClN6 — CID 90411712

IUPAC5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCC5CCNCC5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C24H31ClN6/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/h2-3,6,11,14,16-17,26H,4-5,7-10,12-13,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyJAUDFHALONQPBD-UHFFFAOYSA-N
MW439.01 g/mol
LogP4.50
Rot. Bonds5

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

5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine (PubChem CID 90411712) has the molecular formula C24H31ClN6 and a molecular weight of 439.01 g/mol. Its IUPAC name is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(piperidin-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-(piperidin-4-ylmethyl)pyridin-2-amine
PubChem CID90411712
Molecular FormulaC24H31ClN6
Molecular Weight439.01 g/mol
Exact Mass438.23
IUPAC Name5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCC5CCNCC5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C24H31ClN6/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/h2-3,6,11,14,16-17,26H,4-5,7-10,12-13,15H2,1H3,(H,27,29)(H,28,30)
InChIKeyJAUDFHALONQPBD-UHFFFAOYSA-N
XLogP4.50
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 54.50
H-Bond Donors ≤ 53
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-(piperidin-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-(piperidin-4-ylmethyl)pyridin-2-amine (CID 90411712) is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(piperidin-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-(piperidin-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-(piperidin-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-(piperidin-4-ylmethyl)pyridin-2-amine?
The InChIKey is JAUDFHALONQPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6/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/h2-3,6,11,14,16-17,26H,4-5,7-10,12-13,15H2,1H3,(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-(piperidin-4-ylmethyl)pyridin-2-amine?
5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(piperidin-4-ylmethyl)pyridin-2-amine has a molecular weight of 439.01 g/mol, XLogP of 4.50, 5 rotatable bonds, 3 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-(piperidin-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 90411712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).