ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate

C31H34N5O5P — CID 135238121

About ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate

ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate (PubChem CID 135238121) has the molecular formula C31H34N5O5P and a molecular weight of 587.62 g/mol. Its IUPAC name is ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate.

Molecular Properties

• Compound Name: ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
• PubChem CID: 135238121
• Molecular Formula: C31H34N5O5P
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.23
• IUPAC Name: ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
• SMILES: C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COP(=O)(OC(C)(C)C)OC(C)(C)C)c1
• InChI: InChI=1S/C31H34N5O5P/c1-8-28(37)35-24-11-9-10-21(14-24)23-16-26-27(22-12-13-33-25(15-22)17-32)19-36(29(26)34-18-23)20-39-42(38,40-30(2,3)4)41-31(5,6)7/h8-16,18-19H,1,20H2,2-7H3,(H,35,37)
• InChIKey: YMVZTVBGDVIDBJ-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 128.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate?

The IUPAC name of ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate (CID 135238121) is ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate.

What is the SMILES notation for ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate?

The canonical SMILES for ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate is C=CC(=O)Nc1cccc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COP(=O)(OC(C)(C)C)OC(C)(C)C)c1.

What is the InChIKey of ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate?

The InChIKey is YMVZTVBGDVIDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N5O5P/c1-8-28(37)35-24-11-9-10-21(14-24)23-16-26-27(22-12-13-33-25(15-22)17-32)19-36(29(26)34-18-23)20-39-42(38,40-30(2,3)4)41-31(5,6)7/h8-16,18-19H,1,20H2,2-7H3,(H,35,37).

What are the key properties of ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate?

ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate has a molecular weight of 587.62 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate is sourced from PubChem (CID 135238121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).