3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine

C20H24N6OS — CID 69235239

IUPAC3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine
SMILESCOc1ccc(-c2nccs2)nc1-c1cc(N(C)C2CCN(C)C2)cnc1N
InChIInChI=1S/C20H24N6OS/c1-25-8-6-13(12-25)26(2)14-10-15(19(21)23-11-14)18-17(27-3)5-4-16(24-18)20-22-7-9-28-20/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H2,21,23)
InChIKeyLCEFZRUZFMSFQX-UHFFFAOYSA-N
MW396.52 g/mol
LogP3.00
Rot. Bonds5

About 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine

3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine (PubChem CID 69235239) has the molecular formula C20H24N6OS and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine.

Molecular Properties

Compound Name3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine
PubChem CID69235239
Molecular FormulaC20H24N6OS
Molecular Weight396.52 g/mol
Exact Mass396.17
IUPAC Name3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine
SMILESCOc1ccc(-c2nccs2)nc1-c1cc(N(C)C2CCN(C)C2)cnc1N
InChIInChI=1S/C20H24N6OS/c1-25-8-6-13(12-25)26(2)14-10-15(19(21)23-11-14)18-17(27-3)5-4-16(24-18)20-22-7-9-28-20/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H2,21,23)
InChIKeyLCEFZRUZFMSFQX-UHFFFAOYSA-N
XLogP3.00
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine?
The IUPAC name of 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine (CID 69235239) is 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine.
What is the SMILES notation for 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine?
The canonical SMILES for 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine is COc1ccc(-c2nccs2)nc1-c1cc(N(C)C2CCN(C)C2)cnc1N.
What is the InChIKey of 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine?
The InChIKey is LCEFZRUZFMSFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6OS/c1-25-8-6-13(12-25)26(2)14-10-15(19(21)23-11-14)18-17(27-3)5-4-16(24-18)20-22-7-9-28-20/h4-5,7,9-11,13H,6,8,12H2,1-3H3,(H2,21,23).
What are the key properties of 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine?
3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine has a molecular weight of 396.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-6-(1,3-thiazol-2-yl)-2-pyridinyl]-5-N-methyl-5-N-(1-methylpyrrolidin-3-yl)pyridine-2,5-diamine is sourced from PubChem (CID 69235239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).