tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate

C30H30FN7O5S — CID 67445715

About tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate

tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate (PubChem CID 67445715) has the molecular formula C30H30FN7O5S and a molecular weight of 619.68 g/mol. Its IUPAC name is tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate
• PubChem CID: 67445715
• Molecular Formula: C30H30FN7O5S
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.20
• IUPAC Name: tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate
• SMILES: CNc1ncnc2c1c(C(O)c1ccc(N(C(=O)OC(C)(C)C)c3ccc(C)nc3)nc1F)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H30FN7O5S/c1-18-11-12-19(15-33-18)38(29(40)43-30(2,3)4)23-14-13-21(26(31)36-23)25(39)22-16-37(28-24(22)27(32-5)34-17-35-28)44(41,42)20-9-7-6-8-10-20/h6-17,25,39H,1-5H3,(H,32,34,35)
• InChIKey: QXHJAISUOAKLIH-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate?

The IUPAC name of tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate (CID 67445715) is tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate.

What is the SMILES notation for tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate?

The canonical SMILES for tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate is CNc1ncnc2c1c(C(O)c1ccc(N(C(=O)OC(C)(C)C)c3ccc(C)nc3)nc1F)cn2S(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate?

The InChIKey is QXHJAISUOAKLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O5S/c1-18-11-12-19(15-33-18)38(29(40)43-30(2,3)4)23-14-13-21(26(31)36-23)25(39)22-16-37(28-24(22)27(32-5)34-17-35-28)44(41,42)20-9-7-6-8-10-20/h6-17,25,39H,1-5H3,(H,32,34,35).

What are the key properties of tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate?

tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate has a molecular weight of 619.68 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[7-(benzenesulfonyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-5-yl]-hydroxymethyl]-6-fluoro-2-pyridinyl]-N-(6-methyl-3-pyridinyl)carbamate is sourced from PubChem (CID 67445715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).