tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate

C36H40N6O6S — CID 151417553

About tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate

tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate (PubChem CID 151417553) has the molecular formula C36H40N6O6S and a molecular weight of 684.82 g/mol. Its IUPAC name is tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate.

Molecular Properties

• Compound Name: tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate
• PubChem CID: 151417553
• Molecular Formula: C36H40N6O6S
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.27
• IUPAC Name: tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3cc(C(=O)OC(C)(C)C)cc(-c4csc5c(=O)cc(N6CCOCC6)oc45)c3)nc2n1C1CCCC1
• InChI: InChI=1S/C36H40N6O6S/c1-36(2,3)48-34(45)22-14-21(26-20-49-31-28(43)18-29(47-30(26)31)41-10-12-46-13-11-41)15-24(16-22)38-35-37-19-23-17-27(33(44)40(4)5)42(32(23)39-35)25-8-6-7-9-25/h14-20,25H,6-13H2,1-5H3,(H,37,38,39)
• InChIKey: OZVLMRWOSIHSAS-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 132.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate?

The IUPAC name of tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate (CID 151417553) is tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate.

What is the SMILES notation for tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate?

The canonical SMILES for tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate is CN(C)C(=O)c1cc2cnc(Nc3cc(C(=O)OC(C)(C)C)cc(-c4csc5c(=O)cc(N6CCOCC6)oc45)c3)nc2n1C1CCCC1.

What is the InChIKey of tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate?

The InChIKey is OZVLMRWOSIHSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O6S/c1-36(2,3)48-34(45)22-14-21(26-20-49-31-28(43)18-29(47-30(26)31)41-10-12-46-13-11-41)15-24(16-22)38-35-37-19-23-17-27(33(44)40(4)5)42(32(23)39-35)25-8-6-7-9-25/h14-20,25H,6-13H2,1-5H3,(H,37,38,39).

What are the key properties of tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate?

tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate has a molecular weight of 684.82 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-(5-morpholin-4-yl-7-oxothieno[3,2-b]pyran-3-yl)benzoate is sourced from PubChem (CID 151417553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).