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

C25H27N5S — CID 86292823

IUPACN-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESc1ccc(SCCNc2cccc(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)cc1
InChIInChI=1S/C25H27N5S/c1-2-5-19(6-3-1)31-16-15-27-24-8-4-7-22(29-24)20-11-14-28-25-21(20)17-23(30-25)18-9-12-26-13-10-18/h1-8,11,14,17-18,26H,9-10,12-13,15-16H2,(H,27,29)(H,28,30)
InChIKeyMELQQGZRLXAIAJ-UHFFFAOYSA-N
MW429.59 g/mol
LogP5.30
Rot. Bonds7

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

N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (PubChem CID 86292823) has the molecular formula C25H27N5S and a molecular weight of 429.59 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
PubChem CID86292823
Molecular FormulaC25H27N5S
Molecular Weight429.59 g/mol
Exact Mass429.20
IUPAC NameN-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
SMILESc1ccc(SCCNc2cccc(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)cc1
InChIInChI=1S/C25H27N5S/c1-2-5-19(6-3-1)31-16-15-27-24-8-4-7-22(29-24)20-11-14-28-25-21(20)17-23(30-25)18-9-12-26-13-10-18/h1-8,11,14,17-18,26H,9-10,12-13,15-16H2,(H,27,29)(H,28,30)
InChIKeyMELQQGZRLXAIAJ-UHFFFAOYSA-N
XLogP5.30
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.59
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The IUPAC name of N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine (CID 86292823) is N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The canonical SMILES for N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is c1ccc(SCCNc2cccc(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)cc1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
The InChIKey is MELQQGZRLXAIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5S/c1-2-5-19(6-3-1)31-16-15-27-24-8-4-7-22(29-24)20-11-14-28-25-21(20)17-23(30-25)18-9-12-26-13-10-18/h1-8,11,14,17-18,26H,9-10,12-13,15-16H2,(H,27,29)(H,28,30).
What are the key properties of N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine?
N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine has a molecular weight of 429.59 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine is sourced from PubChem (CID 86292823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).