tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H31N7O2S — CID 166770033

About tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166770033) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166770033
• Molecular Formula: C23H31N7O2S
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.23
• IUPAC Name: tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc3sc(C)cc23)n[nH]1
• InChI: InChI=1S/C23H31N7O2S/c1-12-8-18(29-28-12)25-19-17-9-13(2)33-20(17)27-21(26-19)24-14-10-15-6-7-16(11-14)30(15)22(31)32-23(3,4)5/h8-9,14-16H,6-7,10-11H2,1-5H3,(H3,24,25,26,27,28,29)
• InChIKey: RXKNALGJUQPHIO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 166770033) is tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(Nc2nc(NC3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc3sc(C)cc23)n[nH]1.

What is the InChIKey of tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RXKNALGJUQPHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-12-8-18(29-28-12)25-19-17-9-13(2)33-20(17)27-21(26-19)24-14-10-15-6-7-16(11-14)30(15)22(31)32-23(3,4)5/h8-9,14-16H,6-7,10-11H2,1-5H3,(H3,24,25,26,27,28,29).

What are the key properties of tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 469.62 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166770033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).