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

C28H32FN4O2P — CID 171043135

IUPACN-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCCP(=O)(CC)c1ccccc1Nc1c(F)cnc2[nH]c(-c3ccc(O[C@H]4CCN(C)C4)cc3)cc12
InChIInChI=1S/C28H32FN4O2P/c1-4-36(34,5-2)26-9-7-6-8-24(26)31-27-22-16-25(32-28(22)30-17-23(27)29)19-10-12-20(13-11-19)35-21-14-15-33(3)18-21/h6-13,16-17,21H,4-5,14-15,18H2,1-3H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyRGGOAKJBNOESAS-NRFANRHFSA-N
MW506.56 g/mol
LogP6.22
Rot. Bonds8

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

N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 171043135) has the molecular formula C28H32FN4O2P and a molecular weight of 506.56 g/mol. Its IUPAC name is N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound NameN-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID171043135
Molecular FormulaC28H32FN4O2P
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC NameN-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESCCP(=O)(CC)c1ccccc1Nc1c(F)cnc2[nH]c(-c3ccc(O[C@H]4CCN(C)C4)cc3)cc12
InChIInChI=1S/C28H32FN4O2P/c1-4-36(34,5-2)26-9-7-6-8-24(26)31-27-22-16-25(32-28(22)30-17-23(27)29)19-10-12-20(13-11-19)35-21-14-15-33(3)18-21/h6-13,16-17,21H,4-5,14-15,18H2,1-3H3,(H2,30,31,32)/t21-/m0/s1
InChIKeyRGGOAKJBNOESAS-NRFANRHFSA-N
XLogP6.22
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 56.22
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-dimethylphosphorylphenyl)-5-fluoro-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 171043102
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)-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-dicyclopropylphosphoryl-3-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 164564172
N-(2-dimethylphosphorylphenyl)-2-[4-[[(3S)-1-methylpiperidin-3-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 169006432
1-(2-dimethylphosphorylphenyl)-5-ethynyl-2-[4-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]pyrrolo[2,3-b]pyridin-4-amine
CID 171043117
1-(2-fluorophenyl)-3-[3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-indazol-5-yl]urea
CID 86710953
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
2-methyl-5-[(3S)-1-methylpyrrolidin-3-yl]oxypyridine
CID 153376594
5-methyl-2-[4-(1-methylpyrrolidin-3-yl)oxyphenyl]-N-(3-morpholin-4-ylpropyl)pyrimidin-4-amine
CID 77435717
4-[3-ethynyl-4-(oxan-4-yloxy)phenyl]-5-fluoro-2-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 163955495
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901

Frequently Asked Questions

What is the IUPAC name of N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine (CID 171043135) is N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is CCP(=O)(CC)c1ccccc1Nc1c(F)cnc2[nH]c(-c3ccc(O[C@H]4CCN(C)C4)cc3)cc12.
What is the InChIKey of N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is RGGOAKJBNOESAS-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32FN4O2P/c1-4-36(34,5-2)26-9-7-6-8-24(26)31-27-22-16-25(32-28(22)30-17-23(27)29)19-10-12-20(13-11-19)35-21-14-15-33(3)18-21/h6-13,16-17,21H,4-5,14-15,18H2,1-3H3,(H2,30,31,32)/t21-/m0/s1.
What are the key properties of N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine?
N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 506.56 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-diethylphosphorylphenyl)-5-fluoro-2-[4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 171043135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).