7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate

C32H39N5O5S — CID 143753515

About 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate

7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate (PubChem CID 143753515) has the molecular formula C32H39N5O5S and a molecular weight of 605.76 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate.

Molecular Properties

• Compound Name: 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate
• PubChem CID: 143753515
• Molecular Formula: C32H39N5O5S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.27
• IUPAC Name: 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate
• SMILES: CC(C)(C)OC=O.CCc1cc(Nc2ncnc3c2c(C#CCN(C)C)cn3S(=O)(=O)c2ccccc2)cc(C)c1OC
• InChI: InChI=1S/C27H29N5O3S.C5H10O2/c1-6-20-16-22(15-19(2)25(20)35-5)30-26-24-21(11-10-14-31(3)4)17-32(27(24)29-18-28-26)36(33,34)23-12-8-7-9-13-23;1-5(2,3)7-4-6/h7-9,12-13,15-18H,6,14H2,1-5H3,(H,28,29,30);4H,1-3H3
• InChIKey: AMXCKOKZJVDRPI-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate?

The IUPAC name of 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate (CID 143753515) is 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate.

What is the SMILES notation for 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate?

The canonical SMILES for 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate is CC(C)(C)OC=O.CCc1cc(Nc2ncnc3c2c(C#CCN(C)C)cn3S(=O)(=O)c2ccccc2)cc(C)c1OC.

What is the InChIKey of 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate?

The InChIKey is AMXCKOKZJVDRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S.C5H10O2/c1-6-20-16-22(15-19(2)25(20)35-5)30-26-24-21(11-10-14-31(3)4)17-32(27(24)29-18-28-26)36(33,34)23-12-8-7-9-13-23;1-5(2,3)7-4-6/h7-9,12-13,15-18H,6,14H2,1-5H3,(H,28,29,30);4H,1-3H3.

What are the key properties of 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate?

7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate has a molecular weight of 605.76 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(benzenesulfonyl)-5-[3-(dimethylamino)prop-1-ynyl]-N-(3-ethyl-4-methoxy-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl formate is sourced from PubChem (CID 143753515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).