tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate

C27H27N6O5P — CID 135237838

About tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate

tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate (PubChem CID 135237838) has the molecular formula C27H27N6O5P and a molecular weight of 546.52 g/mol. Its IUPAC name is tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate
• PubChem CID: 135237838
• Molecular Formula: C27H27N6O5P
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.18
• IUPAC Name: tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate
• SMILES: C=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3C(C)OP(=O)(O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H27N6O5P/c1-6-25(34)32-22-10-19(13-29-15-22)20-11-23-24(18-7-8-30-21(9-18)12-28)16-33(26(23)31-14-20)17(2)37-39(35,36)38-27(3,4)5/h6-11,13-17H,1H2,2-5H3,(H,32,34)(H,35,36)
• InChIKey: FIHQDZPCMXZDEM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
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 tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate?

The IUPAC name of tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate (CID 135237838) is tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate.

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

The canonical SMILES for tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate is C=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3C(C)OP(=O)(O)OC(C)(C)C)c1.

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

The InChIKey is FIHQDZPCMXZDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N6O5P/c1-6-25(34)32-22-10-19(13-29-15-22)20-11-23-24(18-7-8-30-21(9-18)12-28)16-33(26(23)31-14-20)17(2)37-39(35,36)38-27(3,4)5/h6-11,13-17H,1H2,2-5H3,(H,32,34)(H,35,36).

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

tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate has a molecular weight of 546.52 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate is sourced from PubChem (CID 135237838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).