1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate

C26H27N4O7P — CID 135238507

About 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate

1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate (PubChem CID 135238507) has the molecular formula C26H27N4O7P and a molecular weight of 538.50 g/mol. Its IUPAC name is 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate
• PubChem CID: 135238507
• Molecular Formula: C26H27N4O7P
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16
• IUPAC Name: 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate
• SMILES: C=CC(=O)N(C)c1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3C(C)OP(=O)(O)O)c1
• InChI: InChI=1S/C26H27N4O7P/c1-6-25(31)29(3)20-9-18(10-21(13-20)35-4)19-11-22-23(17-7-8-27-24(12-17)36-5)15-30(26(22)28-14-19)16(2)37-38(32,33)34/h6-16H,1H2,2-5H3,(H2,32,33,34)
• InChIKey: FAUDYHVTNSBMFV-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 136.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate?

The IUPAC name of 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate (CID 135238507) is 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate.

What is the SMILES notation for 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate?

The canonical SMILES for 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate is C=CC(=O)N(C)c1cc(OC)cc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3C(C)OP(=O)(O)O)c1.

What is the InChIKey of 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate?

The InChIKey is FAUDYHVTNSBMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N4O7P/c1-6-25(31)29(3)20-9-18(10-21(13-20)35-4)19-11-22-23(17-7-8-27-24(12-17)36-5)15-30(26(22)28-14-19)16(2)37-38(32,33)34/h6-16H,1H2,2-5H3,(H2,32,33,34).

What are the key properties of 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate?

1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate has a molecular weight of 538.50 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-methoxy-5-[methyl(prop-2-enoyl)amino]phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 135238507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).