tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate

C24H29N5O3S — CID 56932130

About tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate

tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate (PubChem CID 56932130) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate
• PubChem CID: 56932130
• Molecular Formula: C24H29N5O3S
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.20
• IUPAC Name: tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate
• SMILES: Cc1ccc(-c2c([C@@H](S)[C@@H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C24H29N5O3S/c1-14-6-8-15(9-7-14)17-18-21(26)27-13-28-22(18)29(10-5-11-30)19(17)20(33)16(12-25)23(31)32-24(2,3)4/h6-9,13,16,20,30,33H,5,10-11H2,1-4H3,(H2,26,27,28)/t16-,20+/m1/s1
• InChIKey: LYGAAWJMJLUBQB-UZLBHIALSA-N
• XLogP: 3.82
• TPSA: 127.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate?

The IUPAC name of tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate (CID 56932130) is tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate.

What is the SMILES notation for tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate?

The canonical SMILES for tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate is Cc1ccc(-c2c([C@@H](S)[C@@H](C#N)C(=O)OC(C)(C)C)n(CCCO)c3ncnc(N)c23)cc1.

What is the InChIKey of tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate?

The InChIKey is LYGAAWJMJLUBQB-UZLBHIALSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-14-6-8-15(9-7-14)17-18-21(26)27-13-28-22(18)29(10-5-11-30)19(17)20(33)16(12-25)23(31)32-24(2,3)4/h6-9,13,16,20,30,33H,5,10-11H2,1-4H3,(H2,26,27,28)/t16-,20+/m1/s1.

What are the key properties of tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate?

tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate has a molecular weight of 467.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate is sourced from PubChem (CID 56932130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).