4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine

C22H25N5O2S2 — CID 146323014

IUPAC4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N
InChIInChI=1S/C22H25N5O2S2/c1-2-3-12-31(28)22-19(24)18-16(14-4-6-15(7-5-14)29-10-8-23)13-17(26-20(18)27-22)21-25-9-11-30-21/h4-7,9,11,13H,2-3,8,10,12,23-24H2,1H3,(H,26,27)
InChIKeyAIFOVNFKRWBGPN-UHFFFAOYSA-N
MW455.61 g/mol
LogP4.18
Rot. Bonds9

About 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine

4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine (PubChem CID 146323014) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine.

Molecular Properties

Compound Name4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine
PubChem CID146323014
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine
SMILESCCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N
InChIInChI=1S/C22H25N5O2S2/c1-2-3-12-31(28)22-19(24)18-16(14-4-6-15(7-5-14)29-10-8-23)13-17(26-20(18)27-22)21-25-9-11-30-21/h4-7,9,11,13H,2-3,8,10,12,23-24H2,1H3,(H,26,27)
InChIKeyAIFOVNFKRWBGPN-UHFFFAOYSA-N
XLogP4.18
TPSA119.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-aminoethyl)-4-(4-methoxyphenyl)-12-methyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093437
2-(phenoxymethyl)-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 23025793
4-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-methoxyphenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 141758898
4-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-methoxyphenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 141758903
4-[4-(oxan-4-yloxy)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 156018894
4-[4-(1-methylpiperidin-4-yl)oxy-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 156021759
2-[(4-phenylmethoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
CID 14154365
2-[5-methoxy-1-(2-methoxyethyl)indol-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazole
CID 145974247
2-[(4-fluorophenoxy)methyl]-6-thiophen-2-yl-1H-imidazo[4,5-b]pyridine
CID 155540446
2-(phenoxymethyl)-6-(3-propan-2-ylthiophen-2-yl)-1H-imidazo[4,5-b]pyridine
CID 155548368
4-[2-methyl-4-(1,3-thiazol-4-ylmethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine
CID 166634528
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-4-(4-methoxyphenyl)-1H-thieno[3,4-d]imidazole
CID 14403025

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine?
The IUPAC name of 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine (CID 146323014) is 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine.
What is the SMILES notation for 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine?
The canonical SMILES for 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine is CCCCS(=O)c1[nH]c2nc(-c3nccs3)cc(-c3ccc(OCCN)cc3)c2c1N.
What is the InChIKey of 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine?
The InChIKey is AIFOVNFKRWBGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-2-3-12-31(28)22-19(24)18-16(14-4-6-15(7-5-14)29-10-8-23)13-17(26-20(18)27-22)21-25-9-11-30-21/h4-7,9,11,13H,2-3,8,10,12,23-24H2,1H3,(H,26,27).
What are the key properties of 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine?
4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine has a molecular weight of 455.61 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)phenyl]-2-butylsulfinyl-6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-amine is sourced from PubChem (CID 146323014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).