2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine

C21H29N7S — CID 166871370

About 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine

2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine (PubChem CID 166871370) has the molecular formula C21H29N7S and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 166871370
• Molecular Formula: C21H29N7S
• Molecular Weight: 411.58 g/mol
• Exact Mass: 411.22
• IUPAC Name: 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine
• SMILES: CCC1CC(N(C)c2nc(Nc3cc(C)[nH]n3)c3cc(C)sc3n2)CC2N[C@]12C
• InChI: InChI=1S/C21H29N7S/c1-6-13-9-14(10-16-21(13,4)25-16)28(5)20-23-18(22-17-7-11(2)26-27-17)15-8-12(3)29-19(15)24-20/h7-8,13-14,16,25H,6,9-10H2,1-5H3,(H2,22,23,24,26,27)/t13?,14?,16?,21-/m1/s1
• InChIKey: WTZCUECNCRJHSV-GRTUGALWSA-N
• XLogP: 4.13
• TPSA: 91.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.58
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine (CID 166871370) is 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine is CCC1CC(N(C)c2nc(Nc3cc(C)[nH]n3)c3cc(C)sc3n2)CC2N[C@]12C.

What is the InChIKey of 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is WTZCUECNCRJHSV-GRTUGALWSA-N. The full InChI is InChI=1S/C21H29N7S/c1-6-13-9-14(10-16-21(13,4)25-16)28(5)20-23-18(22-17-7-11(2)26-27-17)15-8-12(3)29-19(15)24-20/h7-8,13-14,16,25H,6,9-10H2,1-5H3,(H2,22,23,24,26,27)/t13?,14?,16?,21-/m1/s1.

What are the key properties of 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine?

2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 411.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(6R)-5-ethyl-6-methyl-7-azabicyclo[4.1.0]heptan-3-yl]-2-N,6-dimethyl-4-N-(5-methyl-1H-pyrazol-3-yl)thieno[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 166871370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).