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

C26H28ClN5 — CID 86291840

IUPACN-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESCCN(Cc1ccccc1)c1ccc(Cl)c(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1
InChIInChI=1S/C26H28ClN5/c1-2-32(17-18-6-4-3-5-7-18)24-9-8-22(27)25(31-24)20-12-15-29-26-21(20)16-23(30-26)19-10-13-28-14-11-19/h3-9,12,15-16,19,28H,2,10-11,13-14,17H2,1H3,(H,29,30)
InChIKeyWUECQSZGYXSBRB-UHFFFAOYSA-N
MW446.00 g/mol
LogP5.77
Rot. Bonds6

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

N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 86291840) has the molecular formula C26H28ClN5 and a molecular weight of 446.00 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID86291840
Molecular FormulaC26H28ClN5
Molecular Weight446.00 g/mol
Exact Mass445.20
IUPAC NameN-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESCCN(Cc1ccccc1)c1ccc(Cl)c(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1
InChIInChI=1S/C26H28ClN5/c1-2-32(17-18-6-4-3-5-7-18)24-9-8-22(27)25(31-24)20-12-15-29-26-21(20)16-23(30-26)19-10-13-28-14-11-19/h3-9,12,15-16,19,28H,2,10-11,13-14,17H2,1H3,(H,29,30)
InChIKeyWUECQSZGYXSBRB-UHFFFAOYSA-N
XLogP5.77
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 86291840) is N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is CCN(Cc1ccccc1)c1ccc(Cl)c(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1.
What is the InChIKey of N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is WUECQSZGYXSBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5/c1-2-32(17-18-6-4-3-5-7-18)24-9-8-22(27)25(31-24)20-12-15-29-26-21(20)16-23(30-26)19-10-13-28-14-11-19/h3-9,12,15-16,19,28H,2,10-11,13-14,17H2,1H3,(H,29,30).
What are the key properties of N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 446.00 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-chloro-N-ethyl-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86291840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).