tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate

C24H29ClIN5O4S — CID 90786565

About tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 90786565) has the molecular formula C24H29ClIN5O4S and a molecular weight of 645.95 g/mol. Its IUPAC name is tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
• PubChem CID: 90786565
• Molecular Formula: C24H29ClIN5O4S
• Molecular Weight: 645.95 g/mol
• Exact Mass: 645.07
• IUPAC Name: tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(I)c3c(N4CCC(N(C)C(=O)OC(C)(C)C)CC4)nc(Cl)nc32)cc1
• InChI: InChI=1S/C24H29ClIN5O4S/c1-15-6-8-17(9-7-15)36(33,34)31-14-18(26)19-20(27-22(25)28-21(19)31)30-12-10-16(11-13-30)29(5)23(32)35-24(2,3)4/h6-9,14,16H,10-13H2,1-5H3
• InChIKey: MNSJCNGNHASULF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.95
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate (CID 90786565) is tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate is Cc1ccc(S(=O)(=O)n2cc(I)c3c(N4CCC(N(C)C(=O)OC(C)(C)C)CC4)nc(Cl)nc32)cc1.

What is the InChIKey of tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate?

The InChIKey is MNSJCNGNHASULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClIN5O4S/c1-15-6-8-17(9-7-15)36(33,34)31-14-18(26)19-20(27-22(25)28-21(19)31)30-12-10-16(11-13-30)29(5)23(32)35-24(2,3)4/h6-9,14,16H,10-13H2,1-5H3.

What are the key properties of tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate?

tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 645.95 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-chloro-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 90786565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).