6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

C26H22FN5O — CID 69087263

IUPAC6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cc(-c4cccc(N)c4)[nH]c23)ccc1OCc1cccc(F)c1
InChIInChI=1S/C26H22FN5O/c1-16-10-21(8-9-24(16)33-14-17-4-2-6-19(27)11-17)31-26-25-23(29-15-30-26)13-22(32-25)18-5-3-7-20(28)12-18/h2-13,15,32H,14,28H2,1H3,(H,29,30,31)
InChIKeyLOPMQISDEFWLER-UHFFFAOYSA-N
MW439.49 g/mol
LogP5.98
Rot. Bonds6

About 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine

6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 69087263) has the molecular formula C26H22FN5O and a molecular weight of 439.49 g/mol. Its IUPAC name is 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID69087263
Molecular FormulaC26H22FN5O
Molecular Weight439.49 g/mol
Exact Mass439.18
IUPAC Name6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCc1cc(Nc2ncnc3cc(-c4cccc(N)c4)[nH]c23)ccc1OCc1cccc(F)c1
InChIInChI=1S/C26H22FN5O/c1-16-10-21(8-9-24(16)33-14-17-4-2-6-19(27)11-17)31-26-25-23(29-15-30-26)13-22(32-25)18-5-3-7-20(28)12-18/h2-13,15,32H,14,28H2,1H3,(H,29,30,31)
InChIKeyLOPMQISDEFWLER-UHFFFAOYSA-N
XLogP5.98
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-fluorophenyl)methoxy]-3-methylaniline
CID 22137933
5-[3-(dimethylamino)propyl]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 90757125
CID 87519086
CID 87519086
N,N-diethyl-2-[3-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]pyrrol-1-yl]acetamide
CID 143748772
5-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]quinazolin-6-yl]-N-hydroxyfuran-2-carboxamide
CID 143805213
6-[5-(1,3-dioxolan-2-yl)furan-2-yl]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]quinazolin-4-amine
CID 71072748
3-[2-(4-ethylpiperazin-1-yl)ethoxy]-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 67020626
(E)-4-(dimethylamino)-2-fluoro-N-[4-[4-[(3-fluorophenyl)methoxy]-3-methylanilino]-7-methoxyquinazolin-6-yl]-3-methylbut-2-enamide
CID 163793338
N-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-5H-pyrrolo[3,2-d]pyrimidin-6-yl]methyl]-4-(dimethylamino)but-2-enamide
CID 67521582
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine
CID 25176913
4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine
CID 141177104
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine (CID 69087263) is 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is Cc1cc(Nc2ncnc3cc(-c4cccc(N)c4)[nH]c23)ccc1OCc1cccc(F)c1.
What is the InChIKey of 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is LOPMQISDEFWLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O/c1-16-10-21(8-9-24(16)33-14-17-4-2-6-19(27)11-17)31-26-25-23(29-15-30-26)13-22(32-25)18-5-3-7-20(28)12-18/h2-13,15,32H,14,28H2,1H3,(H,29,30,31).
What are the key properties of 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine?
6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 439.49 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-N-[4-[(3-fluorophenyl)methoxy]-3-methylphenyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 69087263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).