tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

C22H24Cl2N6O3S — CID 86617287

About tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 86617287) has the molecular formula C22H24Cl2N6O3S and a molecular weight of 523.45 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 86617287
• Molecular Formula: C22H24Cl2N6O3S
• Molecular Weight: 523.45 g/mol
• Exact Mass: 522.10
• IUPAC Name: tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](Nc2nc(-c3ccc(Cl)c(Cl)c3)c3c(N)c(C(N)=O)sc3n2)C1
• InChI: InChI=1S/C22H24Cl2N6O3S/c1-22(2,3)33-21(32)30-7-6-11(9-30)27-20-28-16(10-4-5-12(23)13(24)8-10)14-15(25)17(18(26)31)34-19(14)29-20/h4-5,8,11H,6-7,9,25H2,1-3H3,(H2,26,31)(H,27,28,29)/t11-/m1/s1
• InChIKey: BWXOURCXKXSQJC-LLVKDONJSA-N
• XLogP: 4.77
• TPSA: 136.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.45
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate (CID 86617287) is tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2nc(-c3ccc(Cl)c(Cl)c3)c3c(N)c(C(N)=O)sc3n2)C1.

What is the InChIKey of tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?

The InChIKey is BWXOURCXKXSQJC-LLVKDONJSA-N. The full InChI is InChI=1S/C22H24Cl2N6O3S/c1-22(2,3)33-21(32)30-7-6-11(9-30)27-20-28-16(10-4-5-12(23)13(24)8-10)14-15(25)17(18(26)31)34-19(14)29-20/h4-5,8,11H,6-7,9,25H2,1-3H3,(H2,26,31)(H,27,28,29)/t11-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 523.45 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 86617287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).