N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride

C22H38Cl2N4O2S — CID 139931108

IUPACN-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCCN(CCOC)CCOCc1cc2c(NC3CCCCCCC3)ncnc2s1.Cl.Cl
InChIInChI=1S/C22H36N4O2S.2ClH/c1-3-26(11-13-27-2)12-14-28-16-19-15-20-21(23-17-24-22(20)29-19)25-18-9-7-5-4-6-8-10-18;;/h15,17-18H,3-14,16H2,1-2H3,(H,23,24,25);2*1H
InChIKeySBJZTCXAJGBGBA-UHFFFAOYSA-N
MW493.55 g/mol
LogP5.54
Rot. Bonds11

About N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride

N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 139931108) has the molecular formula C22H38Cl2N4O2S and a molecular weight of 493.55 g/mol. Its IUPAC name is N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound NameN-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
PubChem CID139931108
Molecular FormulaC22H38Cl2N4O2S
Molecular Weight493.55 g/mol
Exact Mass492.21
IUPAC NameN-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
SMILESCCN(CCOC)CCOCc1cc2c(NC3CCCCCCC3)ncnc2s1.Cl.Cl
InChIInChI=1S/C22H36N4O2S.2ClH/c1-3-26(11-13-27-2)12-14-28-16-19-15-20-21(23-17-24-22(20)29-19)25-18-9-7-5-4-6-8-10-18;;/h15,17-18H,3-14,16H2,1-2H3,(H,23,24,25);2*1H
InChIKeySBJZTCXAJGBGBA-UHFFFAOYSA-N
XLogP5.54
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.55
LogP ≤ 55.54
H-Bond Donors ≤ 51
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 N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride (CID 139931108) is N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride is CCN(CCOC)CCOCc1cc2c(NC3CCCCCCC3)ncnc2s1.Cl.Cl.
What is the InChIKey of N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
The InChIKey is SBJZTCXAJGBGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2S.2ClH/c1-3-26(11-13-27-2)12-14-28-16-19-15-20-21(23-17-24-22(20)29-19)25-18-9-7-5-4-6-8-10-18;;/h15,17-18H,3-14,16H2,1-2H3,(H,23,24,25);2*1H.
What are the key properties of N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride?
N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 493.55 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-6-[2-[ethyl(2-methoxyethyl)amino]ethoxymethyl]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 139931108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).