4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine

C18H27N5OS — CID 72943942

IUPAC4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESCc1cc(N)nc(CC2CNCC2OCCNCCc2nccs2)c1
InChIInChI=1S/C18H27N5OS/c1-13-8-15(23-17(19)9-13)10-14-11-21-12-16(14)24-6-4-20-3-2-18-22-5-7-25-18/h5,7-9,14,16,20-21H,2-4,6,10-12H2,1H3,(H2,19,23)
InChIKeyVQWKOZCKBBUPAU-UHFFFAOYSA-N
MW361.52 g/mol
LogP1.41
Rot. Bonds9

About 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine

4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine (PubChem CID 72943942) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine
PubChem CID72943942
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine
SMILESCc1cc(N)nc(CC2CNCC2OCCNCCc2nccs2)c1
InChIInChI=1S/C18H27N5OS/c1-13-8-15(23-17(19)9-13)10-14-11-21-12-16(14)24-6-4-20-3-2-18-22-5-7-25-18/h5,7-9,14,16,20-21H,2-4,6,10-12H2,1H3,(H2,19,23)
InChIKeyVQWKOZCKBBUPAU-UHFFFAOYSA-N
XLogP1.41
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine (CID 72943942) is 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine is Cc1cc(N)nc(CC2CNCC2OCCNCCc2nccs2)c1.
What is the InChIKey of 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is VQWKOZCKBBUPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS/c1-13-8-15(23-17(19)9-13)10-14-11-21-12-16(14)24-6-4-20-3-2-18-22-5-7-25-18/h5,7-9,14,16,20-21H,2-4,6,10-12H2,1H3,(H2,19,23).
What are the key properties of 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine?
4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 361.52 g/mol, XLogP of 1.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[4-[2-[2-(1,3-thiazol-2-yl)ethylamino]ethoxy]pyrrolidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 72943942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).