N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine

C20H27N5OS2 — CID 139931144

IUPACN-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESc1csc(NCCOCc2cc3c(NC4CCCCCCC4)ncnc3s2)n1
InChIInChI=1S/C20H27N5OS2/c1-2-4-6-15(7-5-3-1)25-18-17-12-16(28-19(17)24-14-23-18)13-26-10-8-21-20-22-9-11-27-20/h9,11-12,14-15H,1-8,10,13H2,(H,21,22)(H,23,24,25)
InChIKeyPBTRYZOKITVJOU-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.30
Rot. Bonds8

About N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine

N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 139931144) has the molecular formula C20H27N5OS2 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID139931144
Molecular FormulaC20H27N5OS2
Molecular Weight417.60 g/mol
Exact Mass417.17
IUPAC NameN-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESc1csc(NCCOCc2cc3c(NC4CCCCCCC4)ncnc3s2)n1
InChIInChI=1S/C20H27N5OS2/c1-2-4-6-15(7-5-3-1)25-18-17-12-16(28-19(17)24-14-23-18)13-26-10-8-21-20-22-9-11-27-20/h9,11-12,14-15H,1-8,10,13H2,(H,21,22)(H,23,24,25)
InChIKeyPBTRYZOKITVJOU-UHFFFAOYSA-N
XLogP5.30
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine (CID 139931144) is N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine is c1csc(NCCOCc2cc3c(NC4CCCCCCC4)ncnc3s2)n1.
What is the InChIKey of N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PBTRYZOKITVJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5OS2/c1-2-4-6-15(7-5-3-1)25-18-17-12-16(28-19(17)24-14-23-18)13-26-10-8-21-20-22-9-11-27-20/h9,11-12,14-15H,1-8,10,13H2,(H,21,22)(H,23,24,25).
What are the key properties of N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine?
N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 417.60 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-6-[2-(1,3-thiazol-2-ylamino)ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139931144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).