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

C24H30ClN5O — CID 86292827

IUPAC5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C24H30ClN5O/c1-30-10-5-17(6-11-30)21-14-19-18(4-9-26-24(19)28-21)23-20(25)2-3-22(29-23)27-15-16-7-12-31-13-8-16/h2-4,9,14,16-17H,5-8,10-13,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyRZWWKCQREWTJSE-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.93
Rot. Bonds5

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

5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine (PubChem CID 86292827) has the molecular formula C24H30ClN5O and a molecular weight of 439.99 g/mol. Its IUPAC name is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-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-(oxan-4-ylmethyl)pyridin-2-amine
PubChem CID86292827
Molecular FormulaC24H30ClN5O
Molecular Weight439.99 g/mol
Exact Mass439.21
IUPAC Name5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C24H30ClN5O/c1-30-10-5-17(6-11-30)21-14-19-18(4-9-26-24(19)28-21)23-20(25)2-3-22(29-23)27-15-16-7-12-31-13-8-16/h2-4,9,14,16-17H,5-8,10-13,15H2,1H3,(H,26,28)(H,27,29)
InChIKeyRZWWKCQREWTJSE-UHFFFAOYSA-N
XLogP4.93
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.93
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-(oxan-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-(oxan-4-ylmethyl)pyridin-2-amine (CID 86292827) is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-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-(oxan-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-(oxan-4-ylmethyl)pyridin-2-amine is CN1CCC(c2cc3c(-c4nc(NCC5CCOCC5)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-(oxan-4-ylmethyl)pyridin-2-amine?
The InChIKey is RZWWKCQREWTJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O/c1-30-10-5-17(6-11-30)21-14-19-18(4-9-26-24(19)28-21)23-20(25)2-3-22(29-23)27-15-16-7-12-31-13-8-16/h2-4,9,14,16-17H,5-8,10-13,15H2,1H3,(H,26,28)(H,27,29).
What are the key properties of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine?
5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(oxan-4-ylmethyl)pyridin-2-amine has a molecular weight of 439.99 g/mol, XLogP of 4.93, 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-(oxan-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 86292827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).