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

C25H27N5 — CID 90412379

IUPACN-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H27N5/c1-30-14-11-19(12-15-30)23-16-21-20(10-13-26-25(21)29-23)22-8-5-9-24(28-22)27-17-18-6-3-2-4-7-18/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,26,29)(H,27,28)
InChIKeyXZWDHOOXCKNIER-UHFFFAOYSA-N
MW397.53 g/mol
LogP5.05
Rot. Bonds5

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

N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (PubChem CID 90412379) has the molecular formula C25H27N5 and a molecular weight of 397.53 g/mol. Its IUPAC name is N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
PubChem CID90412379
Molecular FormulaC25H27N5
Molecular Weight397.53 g/mol
Exact Mass397.23
IUPAC NameN-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
SMILESCN1CCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H27N5/c1-30-14-11-19(12-15-30)23-16-21-20(10-13-26-25(21)29-23)22-8-5-9-24(28-22)27-17-18-6-3-2-4-7-18/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,26,29)(H,27,28)
InChIKeyXZWDHOOXCKNIER-UHFFFAOYSA-N
XLogP5.05
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.53
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The IUPAC name of N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine (CID 90412379) is N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine.
What is the SMILES notation for N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The canonical SMILES for N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is CN1CCC(c2cc3c(-c4cccc(NCc5ccccc5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
The InChIKey is XZWDHOOXCKNIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5/c1-30-14-11-19(12-15-30)23-16-21-20(10-13-26-25(21)29-23)22-8-5-9-24(28-22)27-17-18-6-3-2-4-7-18/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,26,29)(H,27,28).
What are the key properties of N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine?
N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine has a molecular weight of 397.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine is sourced from PubChem (CID 90412379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).