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

C22H20N5O6P — CID 135238049

IUPAC[3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
SMILESC=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COP(=O)(O)O)c1
InChIInChI=1S/C22H20N5O6P/c1-3-20(28)26-17-6-15(9-23-11-17)16-7-18-19(14-4-5-24-21(8-14)32-2)12-27(22(18)25-10-16)13-33-34(29,30)31/h3-12H,1,13H2,2H3,(H,26,28)(H2,29,30,31)
InChIKeyAAVIAEQPWFXGIO-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.36
Rot. Bonds8

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

[3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (PubChem CID 135238049) has the molecular formula C22H20N5O6P and a molecular weight of 481.41 g/mol. Its IUPAC name is [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
PubChem CID135238049
Molecular FormulaC22H20N5O6P
Molecular Weight481.41 g/mol
Exact Mass481.12
IUPAC Name[3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
SMILESC=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COP(=O)(O)O)c1
InChIInChI=1S/C22H20N5O6P/c1-3-20(28)26-17-6-15(9-23-11-17)16-7-18-19(14-4-5-24-21(8-14)32-2)12-27(22(18)25-10-16)13-33-34(29,30)31/h3-12H,1,13H2,2H3,(H,26,28)(H2,29,30,31)
InChIKeyAAVIAEQPWFXGIO-UHFFFAOYSA-N
XLogP3.36
TPSA148.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate
CID 135238127
[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
CID 135237983
[3-(2-cyano-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl acetate
CID 135238198
[3-(2-methoxy-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
CID 135237784
[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S,3S)-2-amino-3-methylpentanoate
CID 135237865
[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
CID 135237952
diethyl [3-(2-fluoro-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
CID 135238355
[3-(2-cyano-4-pyridinyl)-5-[3-methoxy-5-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
CID 135238231
tert-butyl 1-[5-[3-methoxy-5-(prop-2-enoylamino)phenyl]-3-(2-methoxy-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]ethyl hydrogen phosphate
CID 135238240
[3-(2-fluoro-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
CID 135237722
[5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]-3-(2-fluoro-4-pyridinyl)pyrrolo[2,3-b]pyridin-1-yl]methyl ethyl hydrogen phosphate
CID 135237566
ditert-butyl [3-(2-cyano-4-pyridinyl)-5-[3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl phosphate
CID 135238121

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?
The IUPAC name of [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate (CID 135238049) is [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?
The canonical SMILES for [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is C=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(OC)c2)cn3COP(=O)(O)O)c1.
What is the InChIKey of [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?
The InChIKey is AAVIAEQPWFXGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N5O6P/c1-3-20(28)26-17-6-15(9-23-11-17)16-7-18-19(14-4-5-24-21(8-14)32-2)12-27(22(18)25-10-16)13-33-34(29,30)31/h3-12H,1,13H2,2H3,(H,26,28)(H2,29,30,31).
What are the key properties of [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate?
[3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate has a molecular weight of 481.41 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-4-pyridinyl)-5-[5-(prop-2-enoylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 135238049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).