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

C26H29N5 — CID 90412544

IUPAC6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H29N5/c1-31-16-12-20(13-17-31)24-18-22-21(11-15-28-26(22)30-24)23-8-5-9-25(29-23)27-14-10-19-6-3-2-4-7-19/h2-9,11,15,18,20H,10,12-14,16-17H2,1H3,(H,27,29)(H,28,30)
InChIKeyMXYFERHGZLMTPI-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.09
Rot. Bonds6

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

6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine (PubChem CID 90412544) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine
PubChem CID90412544
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C26H29N5/c1-31-16-12-20(13-17-31)24-18-22-21(11-15-28-26(22)30-24)23-8-5-9-25(29-23)27-14-10-19-6-3-2-4-7-19/h2-9,11,15,18,20H,10,12-14,16-17H2,1H3,(H,27,29)(H,28,30)
InChIKeyMXYFERHGZLMTPI-UHFFFAOYSA-N
XLogP5.09
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine?
The IUPAC name of 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine (CID 90412544) is 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine.
What is the SMILES notation for 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine?
The canonical SMILES for 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine is CN1CCC(c2cc3c(-c4cccc(NCCc5ccccc5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine?
The InChIKey is MXYFERHGZLMTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c1-31-16-12-20(13-17-31)24-18-22-21(11-15-28-26(22)30-24)23-8-5-9-25(29-23)27-14-10-19-6-3-2-4-7-19/h2-9,11,15,18,20H,10,12-14,16-17H2,1H3,(H,27,29)(H,28,30).
What are the key properties of 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine?
6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine has a molecular weight of 411.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-N-(2-phenylethyl)pyridin-2-amine is sourced from PubChem (CID 90412544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).