N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine

C26H28FN4O2P — CID 171043102

IUPACN-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCN1CCC(Oc2ccc(-c3cc4c(Nc5ccccc5P(C)(C)=O)c(F)cnc4[nH]3)cc2)C1
InChIInChI=1S/C26H28FN4O2P/c1-31-13-12-19(16-31)33-18-10-8-17(9-11-18)23-14-20-25(21(27)15-28-26(20)30-23)29-22-6-4-5-7-24(22)34(2,3)32/h4-11,14-15,19H,12-13,16H2,1-3H3,(H2,28,29,30)
InChIKeyLURJTILFSLHOCU-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.44
Rot. Bonds6

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

N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 171043102) has the molecular formula C26H28FN4O2P and a molecular weight of 478.51 g/mol. Its IUPAC name is N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID171043102
Molecular FormulaC26H28FN4O2P
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC NameN-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCN1CCC(Oc2ccc(-c3cc4c(Nc5ccccc5P(C)(C)=O)c(F)cnc4[nH]3)cc2)C1
InChIInChI=1S/C26H28FN4O2P/c1-31-13-12-19(16-31)33-18-10-8-17(9-11-18)23-14-20-25(21(27)15-28-26(20)30-23)29-22-6-4-5-7-24(22)34(2,3)32/h4-11,14-15,19H,12-13,16H2,1-3H3,(H2,28,29,30)
InChIKeyLURJTILFSLHOCU-UHFFFAOYSA-N
XLogP5.44
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043135
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
N-(2-diethylphosphoryl-3-ethoxyphenyl)-5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043121
N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 169006432
N-(2-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564172
1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine
CID 171043117
N'-[1-[4-[4-(2-dimethylphosphoryl-5-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperidin-4-yl]-N-methylethane-1,2-diamine
CID 167150978
N'-[4-[4-(2-dimethylphosphorylanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 167150959
N-[3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]prop-2-enamide
CID 142410514
1-(2-fluorophenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]urea
CID 86710953
N-[4-[5-fluoro-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]oxan-4-amine
CID 163679720
2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine
CID 153376594

Frequently Asked Questions

What is the IUPAC name of N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 171043102) is N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is CN1CCC(Oc2ccc(-c3cc4c(Nc5ccccc5P(C)(C)=O)c(F)cnc4[nH]3)cc2)C1.
What is the InChIKey of N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is LURJTILFSLHOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN4O2P/c1-31-13-12-19(16-31)33-18-10-8-17(9-11-18)23-14-20-25(21(27)15-28-26(20)30-23)29-22-6-4-5-7-24(22)34(2,3)32/h4-11,14-15,19H,12-13,16H2,1-3H3,(H2,28,29,30).
What are the key properties of N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 478.51 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 171043102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).