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

C25H26ClN5 — CID 90412006

IUPACN-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESCN(Cc1ccccc1)c1ccc(Cl)c(-c2ccnc3[nH]c(C4CCCNC4)cc23)n1
InChIInChI=1S/C25H26ClN5/c1-31(16-17-6-3-2-4-7-17)23-10-9-21(26)24(30-23)19-11-13-28-25-20(19)14-22(29-25)18-8-5-12-27-15-18/h2-4,6-7,9-11,13-14,18,27H,5,8,12,15-16H2,1H3,(H,28,29)
InChIKeyBYIHSYZRMGUWKW-UHFFFAOYSA-N
MW431.97 g/mol
LogP5.38
Rot. Bonds5

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

N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 90412006) has the molecular formula C25H26ClN5 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID90412006
Molecular FormulaC25H26ClN5
Molecular Weight431.97 g/mol
Exact Mass431.19
IUPAC NameN-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESCN(Cc1ccccc1)c1ccc(Cl)c(-c2ccnc3[nH]c(C4CCCNC4)cc23)n1
InChIInChI=1S/C25H26ClN5/c1-31(16-17-6-3-2-4-7-17)23-10-9-21(26)24(30-23)19-11-13-28-25-20(19)14-22(29-25)18-8-5-12-27-15-18/h2-4,6-7,9-11,13-14,18,27H,5,8,12,15-16H2,1H3,(H,28,29)
InChIKeyBYIHSYZRMGUWKW-UHFFFAOYSA-N
XLogP5.38
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.38
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-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 90412006) is N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is CN(Cc1ccccc1)c1ccc(Cl)c(-c2ccnc3[nH]c(C4CCCNC4)cc23)n1.
What is the InChIKey of N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is BYIHSYZRMGUWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5/c1-31(16-17-6-3-2-4-7-17)23-10-9-21(26)24(30-23)19-11-13-28-25-20(19)14-22(29-25)18-8-5-12-27-15-18/h2-4,6-7,9-11,13-14,18,27H,5,8,12,15-16H2,1H3,(H,28,29).
What are the key properties of N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
N-benzyl-5-chloro-N-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 431.97 g/mol, XLogP of 5.38, 5 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-methyl-6-(2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 90412006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).