tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H30N6O4S — CID 58709943

About tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58709943) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58709943
• Molecular Formula: C30H30N6O4S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.20
• IUPAC Name: tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3n2S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C30H30N6O4S/c1-30(2,3)40-29(37)35-15-12-20(13-16-35)26-18-24-27(34-22-9-10-25-21(17-22)11-14-31-25)32-19-33-28(24)36(26)41(38,39)23-7-5-4-6-8-23/h4-12,14,17-19,31H,13,15-16H2,1-3H3,(H,32,33,34)
• InChIKey: QDMWKUOZERMPNX-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 122.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58709943) is tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3n2S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is QDMWKUOZERMPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c1-30(2,3)40-29(37)35-15-12-20(13-16-35)26-18-24-27(34-22-9-10-25-21(17-22)11-14-31-25)32-19-33-28(24)36(26)41(38,39)23-7-5-4-6-8-23/h4-12,14,17-19,31H,13,15-16H2,1-3H3,(H,32,33,34).

What are the key properties of tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 570.68 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-(benzenesulfonyl)-4-(1H-indol-5-ylamino)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58709943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).