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

C23H23ClN6O — CID 86291630

IUPAC5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILES[O-][n+]1cccc(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1
InChIInChI=1S/C23H23ClN6O/c24-19-3-4-21(27-13-15-2-1-11-30(31)14-15)29-22(19)17-7-10-26-23-18(17)12-20(28-23)16-5-8-25-9-6-16/h1-4,7,10-12,14,16,25H,5-6,8-9,13H2,(H,26,28)(H,27,29)
InChIKeyYWIKIDIURZHSPD-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.99
Rot. Bonds5

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

5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 86291630) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID86291630
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILES[O-][n+]1cccc(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1
InChIInChI=1S/C23H23ClN6O/c24-19-3-4-21(27-13-15-2-1-11-30(31)14-15)29-22(19)17-7-10-26-23-18(17)12-20(28-23)16-5-8-25-9-6-16/h1-4,7,10-12,14,16,25H,5-6,8-9,13H2,(H,26,28)(H,27,29)
InChIKeyYWIKIDIURZHSPD-UHFFFAOYSA-N
XLogP3.99
TPSA92.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 86291630) is 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is [O-][n+]1cccc(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)c1.
What is the InChIKey of 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is YWIKIDIURZHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c24-19-3-4-21(27-13-15-2-1-11-30(31)14-15)29-22(19)17-7-10-26-23-18(17)12-20(28-23)16-5-8-25-9-6-16/h1-4,7,10-12,14,16,25H,5-6,8-9,13H2,(H,26,28)(H,27,29).
What are the key properties of 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 434.93 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-oxidopyridin-1-ium-3-yl)methyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86291630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).