2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine

C21H27N7S — CID 146645007

IUPAC2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCCC1=CC2CC(N(C)c3nc(Nc4cc(C)[nH]n4)c4ccsc4n3)CC1N2C
InChIInChI=1S/C21H27N7S/c1-5-13-9-14-10-15(11-17(13)27(14)3)28(4)21-23-19(16-6-7-29-20(16)24-21)22-18-8-12(2)25-26-18/h6-9,14-15,17H,5,10-11H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyGTGXGSIAARLAPP-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.08
Rot. Bonds5

About 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine

2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 146645007) has the molecular formula C21H27N7S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
PubChem CID146645007
Molecular FormulaC21H27N7S
Molecular Weight409.56 g/mol
Exact Mass409.20
IUPAC Name2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
SMILESCCC1=CC2CC(N(C)c3nc(Nc4cc(C)[nH]n4)c4ccsc4n3)CC1N2C
InChIInChI=1S/C21H27N7S/c1-5-13-9-14-10-15(11-17(13)27(14)3)28(4)21-23-19(16-6-7-29-20(16)24-21)22-18-8-12(2)25-26-18/h6-9,14-15,17H,5,10-11H2,1-4H3,(H2,22,23,24,25,26)
InChIKeyGTGXGSIAARLAPP-UHFFFAOYSA-N
XLogP4.08
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine (CID 146645007) is 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine is CCC1=CC2CC(N(C)c3nc(Nc4cc(C)[nH]n4)c4ccsc4n3)CC1N2C.
What is the InChIKey of 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is GTGXGSIAARLAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7S/c1-5-13-9-14-10-15(11-17(13)27(14)3)28(4)21-23-19(16-6-7-29-20(16)24-21)22-18-8-12(2)25-26-18/h6-9,14-15,17H,5,10-11H2,1-4H3,(H2,22,23,24,25,26).
What are the key properties of 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine?
2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 409.56 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(6-ethyl-8-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl)-2-N-methyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 146645007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).