1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine

C28H29N4O2P — CID 171043117

IUPAC1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine
SMILESC#Cc1cnc2c(cc(-c3ccc(O[C@@H]4CCN(C)C4)cc3)n2-c2ccccc2P(C)(C)=O)c1N
InChIInChI=1S/C28H29N4O2P/c1-5-19-17-30-28-23(27(19)29)16-25(32(28)24-8-6-7-9-26(24)35(3,4)33)20-10-12-21(13-11-20)34-22-14-15-31(2)18-22/h1,6-13,16-17,22H,14-15,18H2,2-4H3,(H2,29,30)/t22-/m1/s1
InChIKeyGQNNZCYBFQPGLU-JOCHJYFZSA-N
MW484.54 g/mol
LogP4.59
Rot. Bonds5

About 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine

1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 171043117) has the molecular formula C28H29N4O2P and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine
PubChem CID171043117
Molecular FormulaC28H29N4O2P
Molecular Weight484.54 g/mol
Exact Mass484.20
IUPAC Name1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine
SMILESC#Cc1cnc2c(cc(-c3ccc(O[C@@H]4CCN(C)C4)cc3)n2-c2ccccc2P(C)(C)=O)c1N
InChIInChI=1S/C28H29N4O2P/c1-5-19-17-30-28-23(27(19)29)16-25(32(28)24-8-6-7-9-26(24)35(3,4)33)20-10-12-21(13-11-20)34-22-14-15-31(2)18-22/h1,6-13,16-17,22H,14-15,18H2,2-4H3,(H2,29,30)/t22-/m1/s1
InChIKeyGQNNZCYBFQPGLU-JOCHJYFZSA-N
XLogP4.59
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043102
N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043135
5-(1-methylpyrrolidin-3-yl)oxypyridin-2-amine
CID 130834078
2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine
CID 153376594
N-(2-dimethylphosphorylphenyl)-5-methyl-2-[4-[(2-methyl-2-azaspiro[3.3]heptan-6-yl)oxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043110
CID 140799111
CID 140799111
4-(1-methylpyrrolidin-3-yl)oxy-2-nitroaniline
CID 154684587
[4-(1-methylpyrrolidin-3-yl)oxyphenyl]methanamine
CID 117052585
ethane;1-methyl-3-(4-methylphenoxy)pyrrolidine;2-methylpropane
CID 176937832
2-[(3S)-1-methylpyrrolidin-3-yl]oxyfluoren-9-one
CID 11536446
4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid
CID 86761110
5-(1-methylpiperidin-4-yl)oxypyridin-2-amine
CID 71565292

Frequently Asked Questions

What is the IUPAC name of 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine (CID 171043117) is 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine is C#Cc1cnc2c(cc(-c3ccc(O[C@@H]4CCN(C)C4)cc3)n2-c2ccccc2P(C)(C)=O)c1N.
What is the InChIKey of 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is GQNNZCYBFQPGLU-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N4O2P/c1-5-19-17-30-28-23(27(19)29)16-25(32(28)24-8-6-7-9-26(24)35(3,4)33)20-10-12-21(13-11-20)34-22-14-15-31(2)18-22/h1,6-13,16-17,22H,14-15,18H2,2-4H3,(H2,29,30)/t22-/m1/s1.
What are the key properties of 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine?
1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 484.54 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 171043117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).