4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol

C25H29N3OS — CID 137290748

IUPAC4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol
SMILESCSc1ccc(-c2cc(NCCN3CCCC3)nc(-c3cc(C)ccc3O)c2)cc1
InChIInChI=1S/C25H29N3OS/c1-18-5-10-24(29)22(15-18)23-16-20(19-6-8-21(30-2)9-7-19)17-25(27-23)26-11-14-28-12-3-4-13-28/h5-10,15-17,29H,3-4,11-14H2,1-2H3,(H,26,27)
InChIKeyARLDKNTVKIKNBR-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.66
Rot. Bonds7

About 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol

4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol (PubChem CID 137290748) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol
PubChem CID137290748
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol
SMILESCSc1ccc(-c2cc(NCCN3CCCC3)nc(-c3cc(C)ccc3O)c2)cc1
InChIInChI=1S/C25H29N3OS/c1-18-5-10-24(29)22(15-18)23-16-20(19-6-8-21(30-2)9-7-19)17-25(27-23)26-11-14-28-12-3-4-13-28/h5-10,15-17,29H,3-4,11-14H2,1-2H3,(H,26,27)
InChIKeyARLDKNTVKIKNBR-UHFFFAOYSA-N
XLogP5.66
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol?
The IUPAC name of 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol (CID 137290748) is 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol.
What is the SMILES notation for 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol?
The canonical SMILES for 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol is CSc1ccc(-c2cc(NCCN3CCCC3)nc(-c3cc(C)ccc3O)c2)cc1.
What is the InChIKey of 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol?
The InChIKey is ARLDKNTVKIKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-18-5-10-24(29)22(15-18)23-16-20(19-6-8-21(30-2)9-7-19)17-25(27-23)26-11-14-28-12-3-4-13-28/h5-10,15-17,29H,3-4,11-14H2,1-2H3,(H,26,27).
What are the key properties of 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol?
4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol has a molecular weight of 419.59 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(4-methylsulfanylphenyl)-6-(2-pyrrolidin-1-ylethylamino)-2-pyridinyl]phenol is sourced from PubChem (CID 137290748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).