[(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid

C26H32N6O5S — CID 118890593

About [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid

[(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid (PubChem CID 118890593) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid
• PubChem CID: 118890593
• Molecular Formula: C26H32N6O5S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.22
• IUPAC Name: [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CC[C@H]5CC(N(C(=O)O)C(C)(C)C)C(=O)N5C4)ncnc32)cc1
• InChI: InChI=1S/C26H32N6O5S/c1-16-5-9-19(10-6-16)38(36,37)31-12-11-20-22(27-15-28-23(20)31)29-17-7-8-18-13-21(24(33)30(18)14-17)32(25(34)35)26(2,3)4/h5-6,9-12,15,17-18,21H,7-8,13-14H2,1-4H3,(H,34,35)(H,27,28,29)/t17-,18+,21?/m1/s1
• InChIKey: HNQFSMSTPWLBMO-IZKAZRHKSA-N
• XLogP: 3.30
• TPSA: 137.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid?

The IUPAC name of [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid (CID 118890593) is [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid.

What is the SMILES notation for [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid?

The canonical SMILES for [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CC[C@H]5CC(N(C(=O)O)C(C)(C)C)C(=O)N5C4)ncnc32)cc1.

What is the InChIKey of [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid?

The InChIKey is HNQFSMSTPWLBMO-IZKAZRHKSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-16-5-9-19(10-6-16)38(36,37)31-12-11-20-22(27-15-28-23(20)31)29-17-7-8-18-13-21(24(33)30(18)14-17)32(25(34)35)26(2,3)4/h5-6,9-12,15,17-18,21H,7-8,13-14H2,1-4H3,(H,34,35)(H,27,28,29)/t17-,18+,21?/m1/s1.

What are the key properties of [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid?

[(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid has a molecular weight of 540.65 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,8aS)-6-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 118890593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).