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

C21H23ClN8 — CID 90412740

IUPAC5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCc5ncn[nH]5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C21H23ClN8/c1-30-8-5-13(6-9-30)17-10-15-14(4-7-23-21(15)27-17)20-16(22)2-3-18(28-20)24-11-19-25-12-26-29-19/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,23,27)(H,24,28)(H,25,26,29)
InChIKeyAVDFGQCHSCXTLI-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.82
Rot. Bonds5

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

5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine (PubChem CID 90412740) has the molecular formula C21H23ClN8 and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine
PubChem CID90412740
Molecular FormulaC21H23ClN8
Molecular Weight422.92 g/mol
Exact Mass422.17
IUPAC Name5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4nc(NCc5ncn[nH]5)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C21H23ClN8/c1-30-8-5-13(6-9-30)17-10-15-14(4-7-23-21(15)27-17)20-16(22)2-3-18(28-20)24-11-19-25-12-26-29-19/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,23,27)(H,24,28)(H,25,26,29)
InChIKeyAVDFGQCHSCXTLI-UHFFFAOYSA-N
XLogP3.82
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine (CID 90412740) is 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine is CN1CCC(c2cc3c(-c4nc(NCc5ncn[nH]5)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-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine?
The InChIKey is AVDFGQCHSCXTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8/c1-30-8-5-13(6-9-30)17-10-15-14(4-7-23-21(15)27-17)20-16(22)2-3-18(28-20)24-11-19-25-12-26-29-19/h2-4,7,10,12-13H,5-6,8-9,11H2,1H3,(H,23,27)(H,24,28)(H,25,26,29).
What are the key properties of 5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine?
5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine has a molecular weight of 422.92 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1H-1,2,4-triazol-5-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 90412740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).