2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol

C22H22N4OS — CID 70760822

IUPAC2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol
SMILESOCCSCc1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)cc1
InChIInChI=1S/C22H22N4OS/c27-10-11-28-15-16-3-5-18(6-4-16)20-12-21(26-22-19(20)7-9-24-22)25-14-17-2-1-8-23-13-17/h1-9,12-13,27H,10-11,14-15H2,(H2,24,25,26)
InChIKeyFSVNOFLZWBLPHA-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.46
Rot. Bonds8

About 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol

2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol (PubChem CID 70760822) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol
PubChem CID70760822
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol
SMILESOCCSCc1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)cc1
InChIInChI=1S/C22H22N4OS/c27-10-11-28-15-16-3-5-18(6-4-16)20-12-21(26-22-19(20)7-9-24-22)25-14-17-2-1-8-23-13-17/h1-9,12-13,27H,10-11,14-15H2,(H2,24,25,26)
InChIKeyFSVNOFLZWBLPHA-UHFFFAOYSA-N
XLogP4.46
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol with MolForge

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Related Compounds

N-methyl-2-[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 70775168
4-(6-amino-3-pyridinyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56907286
(1R)-1-[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]butan-1-ol
CID 95876913
N-(pyridin-3-ylmethyl)-4-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 70708922
[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-1H-indol-2-yl]methanol
CID 56910387
[2-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-4-pyridinyl]methanol
CID 56887832
N-cyclopropyl-4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzamide
CID 70778971
4-(6-amino-2-pyridinyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 56895349
4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophene-2-carboxamide
CID 56901940
4-(4-methyl-3-pyridinyl)-N-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 70754705
(1R)-1-[6-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]ethanol
CID 95721717
1-[5-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]thiophen-2-yl]ethanone
CID 56908537

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol (CID 70760822) is 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol is OCCSCc1ccc(-c2cc(NCc3cccnc3)nc3[nH]ccc23)cc1.
What is the InChIKey of 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol?
The InChIKey is FSVNOFLZWBLPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS/c27-10-11-28-15-16-3-5-18(6-4-16)20-12-21(26-22-19(20)7-9-24-22)25-14-17-2-1-8-23-13-17/h1-9,12-13,27H,10-11,14-15H2,(H2,24,25,26).
What are the key properties of 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol?
2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol has a molecular weight of 390.51 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methylsulfanyl]ethanol is sourced from PubChem (CID 70760822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).