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

C25H26ClN5 — CID 86292043

IUPAC5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESC[C@H](Nc1ccc(Cl)c(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1)c1ccccc1
InChIInChI=1S/C25H26ClN5/c1-16(17-5-3-2-4-6-17)29-23-8-7-21(26)24(31-23)19-11-14-28-25-20(19)15-22(30-25)18-9-12-27-13-10-18/h2-8,11,14-16,18,27H,9-10,12-13H2,1H3,(H,28,30)(H,29,31)/t16-/m0/s1
InChIKeyIREGIXRGMGIGLC-INIZCTEOSA-N
MW431.97 g/mol
LogP5.92
Rot. Bonds5

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

5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 86292043) has the molecular formula C25H26ClN5 and a molecular weight of 431.97 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID86292043
Molecular FormulaC25H26ClN5
Molecular Weight431.97 g/mol
Exact Mass431.19
IUPAC Name5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESC[C@H](Nc1ccc(Cl)c(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1)c1ccccc1
InChIInChI=1S/C25H26ClN5/c1-16(17-5-3-2-4-6-17)29-23-8-7-21(26)24(31-23)19-11-14-28-25-20(19)15-22(30-25)18-9-12-27-13-10-18/h2-8,11,14-16,18,27H,9-10,12-13H2,1H3,(H,28,30)(H,29,31)/t16-/m0/s1
InChIKeyIREGIXRGMGIGLC-INIZCTEOSA-N
XLogP5.92
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.97
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 86292043) is 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is C[C@H](Nc1ccc(Cl)c(-c2ccnc3[nH]c(C4CCNCC4)cc23)n1)c1ccccc1.
What is the InChIKey of 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is IREGIXRGMGIGLC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H26ClN5/c1-16(17-5-3-2-4-6-17)29-23-8-7-21(26)24(31-23)19-11-14-28-25-20(19)15-22(30-25)18-9-12-27-13-10-18/h2-8,11,14-16,18,27H,9-10,12-13H2,1H3,(H,28,30)(H,29,31)/t16-/m0/s1.
What are the key properties of 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 431.97 g/mol, XLogP of 5.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-1-phenylethyl]-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86292043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).