5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine

C26H29N5OS — CID 177349036

IUPAC5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine
SMILESCOc1cc(CCc2ccc(NSc3ccc(C(C)C)cc3)nc2)ccc1-c1cnc(N)[nH]1
InChIInChI=1S/C26H29N5OS/c1-17(2)20-8-10-21(11-9-20)33-31-25-13-7-19(15-28-25)5-4-18-6-12-22(24(14-18)32-3)23-16-29-26(27)30-23/h6-17H,4-5H2,1-3H3,(H,28,31)(H3,27,29,30)
InChIKeyAYJJYFKRZDJEPT-UHFFFAOYSA-N
MW459.62 g/mol
LogP6.09
Rot. Bonds9

About 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine

5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine (PubChem CID 177349036) has the molecular formula C26H29N5OS and a molecular weight of 459.62 g/mol. Its IUPAC name is 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine.

Molecular Properties

Compound Name5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine
PubChem CID177349036
Molecular FormulaC26H29N5OS
Molecular Weight459.62 g/mol
Exact Mass459.21
IUPAC Name5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine
SMILESCOc1cc(CCc2ccc(NSc3ccc(C(C)C)cc3)nc2)ccc1-c1cnc(N)[nH]1
InChIInChI=1S/C26H29N5OS/c1-17(2)20-8-10-21(11-9-20)33-31-25-13-7-19(15-28-25)5-4-18-6-12-22(24(14-18)32-3)23-16-29-26(27)30-23/h6-17H,4-5H2,1-3H3,(H,28,31)(H3,27,29,30)
InChIKeyAYJJYFKRZDJEPT-UHFFFAOYSA-N
XLogP6.09
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.62
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine?
The IUPAC name of 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine (CID 177349036) is 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine.
What is the SMILES notation for 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine?
The canonical SMILES for 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine is COc1cc(CCc2ccc(NSc3ccc(C(C)C)cc3)nc2)ccc1-c1cnc(N)[nH]1.
What is the InChIKey of 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine?
The InChIKey is AYJJYFKRZDJEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5OS/c1-17(2)20-8-10-21(11-9-20)33-31-25-13-7-19(15-28-25)5-4-18-6-12-22(24(14-18)32-3)23-16-29-26(27)30-23/h6-17H,4-5H2,1-3H3,(H,28,31)(H3,27,29,30).
What are the key properties of 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine?
5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine has a molecular weight of 459.62 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-amino-1H-imidazol-5-yl)-3-methoxyphenyl]ethyl]-N-(4-propan-2-ylphenyl)sulfanylpyridin-2-amine is sourced from PubChem (CID 177349036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).