tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C31H38N4O3S — CID 171784263

About tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171784263) has the molecular formula C31H38N4O3S and a molecular weight of 546.74 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171784263
• Molecular Formula: C31H38N4O3S
• Molecular Weight: 546.74 g/mol
• Exact Mass: 546.27
• IUPAC Name: tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1nc(C2CC2(C)c2ccc(C(=O)N(C)C3CC4CCC(C3)N4C(=O)OC(C)(C)C)cc2)c2ccsc2n1
• InChI: InChI=1S/C31H38N4O3S/c1-18-32-26(24-13-14-39-27(24)33-18)25-17-31(25,5)20-9-7-19(8-10-20)28(36)34(6)23-15-21-11-12-22(16-23)35(21)29(37)38-30(2,3)4/h7-10,13-14,21-23,25H,11-12,15-17H2,1-6H3
• InChIKey: NICTXFBDMXLSOX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 75.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.74
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171784263) is tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1nc(C2CC2(C)c2ccc(C(=O)N(C)C3CC4CCC(C3)N4C(=O)OC(C)(C)C)cc2)c2ccsc2n1.

What is the InChIKey of tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is NICTXFBDMXLSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3S/c1-18-32-26(24-13-14-39-27(24)33-18)25-17-31(25,5)20-9-7-19(8-10-20)28(36)34(6)23-15-21-11-12-22(16-23)35(21)29(37)38-30(2,3)4/h7-10,13-14,21-23,25H,11-12,15-17H2,1-6H3.

What are the key properties of tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 546.74 g/mol, XLogP of 6.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171784263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).