1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate

C29H30N5O5P — CID 135238460

About 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate

1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate (PubChem CID 135238460) has the molecular formula C29H30N5O5P and a molecular weight of 559.56 g/mol. Its IUPAC name is 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate.

Molecular Properties

• Compound Name: 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate
• PubChem CID: 135238460
• Molecular Formula: C29H30N5O5P
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.20
• IUPAC Name: 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate
• SMILES: C=CC(=O)N(C)c1cncc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3C(C)OP(=O)(OCC)OCC)c1
• InChI: InChI=1S/C29H30N5O5P/c1-6-28(35)33(5)25-13-23(16-31-18-25)24-14-26-27(22-11-9-10-21(12-22)15-30)19-34(29(26)32-17-24)20(4)39-40(36,37-7-2)38-8-3/h6,9-14,16-20H,1,7-8H2,2-5H3
• InChIKey: OYVJQVYWJPGOCC-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 119.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
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 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate?

The IUPAC name of 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate (CID 135238460) is 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate.

What is the SMILES notation for 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate?

The canonical SMILES for 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate is C=CC(=O)N(C)c1cncc(-c2cnc3c(c2)c(-c2cccc(C#N)c2)cn3C(C)OP(=O)(OCC)OCC)c1.

What is the InChIKey of 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate?

The InChIKey is OYVJQVYWJPGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N5O5P/c1-6-28(35)33(5)25-13-23(16-31-18-25)24-14-26-27(22-11-9-10-21(12-22)15-30)19-34(29(26)32-17-24)20(4)39-40(36,37-7-2)38-8-3/h6,9-14,16-20H,1,7-8H2,2-5H3.

What are the key properties of 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate?

1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate has a molecular weight of 559.56 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-cyanophenyl)-5-[5-[methyl(prop-2-enoyl)amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]ethyl diethyl phosphate is sourced from PubChem (CID 135238460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).