tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H32N6O5S — CID 146275077

About tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275077) has the molecular formula C32H32N6O5S and a molecular weight of 612.71 g/mol. Its IUPAC name is tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 146275077
• Molecular Formula: C32H32N6O5S
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.22
• IUPAC Name: tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ncnc32)cc1
• InChI: InChI=1S/C32H32N6O5S/c1-20-5-9-25(10-6-20)44(40,41)38-18-26(22-11-13-34-27(33)16-22)28-29(38)35-19-36-30(28)42-24-8-7-21-12-14-37(17-23(21)15-24)31(39)43-32(2,3)4/h5-11,13,15-16,18-19H,12,14,17H2,1-4H3,(H2,33,34)
• InChIKey: MIQGCIGJCNGNSH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 142.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275077) is tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ncnc32)cc1.

What is the InChIKey of tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is MIQGCIGJCNGNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O5S/c1-20-5-9-25(10-6-20)44(40,41)38-18-26(22-11-13-34-27(33)16-22)28-29(38)35-19-36-30(28)42-24-8-7-21-12-14-37(17-23(21)15-24)31(39)43-32(2,3)4/h5-11,13,15-16,18-19H,12,14,17H2,1-4H3,(H2,33,34).

What are the key properties of tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 612.71 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-(2-amino-4-pyridinyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).