3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)

C54H49FN8O6S2 — CID 157092336

IUPAC3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)
SMILESCOc1ccccc1N.COc1ccccc1Nc1cc(C2=NCc3ccc(Nc4cccc(C)c4)cc32)ccn1.Cc1cccc(Nc2ccc3c(c2)C(c2ccnc(F)c2)=NC3)c1.O=S=O.O=S=O
InChIInChI=1S/C27H24N4O.C20H16FN3.C7H9NO.2O2S/c1-18-6-5-7-21(14-18)30-22-11-10-20-17-29-27(23(20)16-22)19-12-13-28-26(15-19)31-24-8-3-4-9-25(24)32-2;1-13-3-2-4-16(9-13)24-17-6-5-15-12-23-20(18(15)11-17)14-7-8-22-19(21)10-14;1-9-7-5-3-2-4-6(7)8;2*1-3-2/h3-16,30H,17H2,1-2H3,(H,28,31);2-11,24H,12H2,1H3;2-5H,8H2,1H3;;
InChIKeyAEUORLCFWLYQRL-UHFFFAOYSA-N
MW989.17 g/mol
LogP10.80
Rot. Bonds10

About 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)

3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide) (PubChem CID 157092336) has the molecular formula C54H49FN8O6S2 and a molecular weight of 989.17 g/mol. Its IUPAC name is 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide).

Molecular Properties

Compound Name3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)
PubChem CID157092336
Molecular FormulaC54H49FN8O6S2
Molecular Weight989.17 g/mol
Exact Mass988.32
IUPAC Name3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)
SMILESCOc1ccccc1N.COc1ccccc1Nc1cc(C2=NCc3ccc(Nc4cccc(C)c4)cc32)ccn1.Cc1cccc(Nc2ccc3c(c2)C(c2ccnc(F)c2)=NC3)c1.O=S=O.O=S=O
InChIInChI=1S/C27H24N4O.C20H16FN3.C7H9NO.2O2S/c1-18-6-5-7-21(14-18)30-22-11-10-20-17-29-27(23(20)16-22)19-12-13-28-26(15-19)31-24-8-3-4-9-25(24)32-2;1-13-3-2-4-16(9-13)24-17-6-5-15-12-23-20(18(15)11-17)14-7-8-22-19(21)10-14;1-9-7-5-3-2-4-6(7)8;2*1-3-2/h3-16,30H,17H2,1-2H3,(H,28,31);2-11,24H,12H2,1H3;2-5H,8H2,1H3;;
InChIKeyAEUORLCFWLYQRL-UHFFFAOYSA-N
XLogP10.80
TPSA199.35 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.17
LogP ≤ 510.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-4-(2-(2-methoxyphenylamino)pyridin-4-yl)pyridin-2-amine
CID 10475988
5-(4-fluorophenyl)-N-(2-methoxyphenyl)-4-pyridin-4-ylpyrimidin-2-amine
CID 23000392
5-fluoro-2-N,4-N-bis(2-methoxy-5-phenylphenyl)pyrimidine-2,4-diamine
CID 66758850
5-fluoro-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
CID 66759041
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
CID 69450602
N-(3-fluoro-2-pyridinyl)-4-[4-[(2-methoxy-5-methylphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
CID 69451060
(E)-2,3-bis[4-[N-[4-(diethylamino)phenyl]-4-[6-[[6-(2-fluorophenyl)-1H-benzo[cd]indol-2-ylidene]amino]-3-pyridinyl]anilino]-3-methoxyphenyl]but-2-enedinitrile
CID 156260731
4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-[2-(2-morpholin-4-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 157706167
4-N-(4-fluoro-2-methyl-1H-inden-5-yl)-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 159097365
2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
CID 22061060
2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)-5-methylpyrimidine-2,4-diamine
CID 66758630
1-[3-[6-[[Amino-(2-methoxyanilino)methylidene]amino]-3-pyridinyl]phenyl]-3-phenylurea
CID 117656062

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)?
The IUPAC name of 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide) (CID 157092336) is 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide).
What is the SMILES notation for 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)?
The canonical SMILES for 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide) is COc1ccccc1N.COc1ccccc1Nc1cc(C2=NCc3ccc(Nc4cccc(C)c4)cc32)ccn1.Cc1cccc(Nc2ccc3c(c2)C(c2ccnc(F)c2)=NC3)c1.O=S=O.O=S=O.
What is the InChIKey of 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)?
The InChIKey is AEUORLCFWLYQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O.C20H16FN3.C7H9NO.2O2S/c1-18-6-5-7-21(14-18)30-22-11-10-20-17-29-27(23(20)16-22)19-12-13-28-26(15-19)31-24-8-3-4-9-25(24)32-2;1-13-3-2-4-16(9-13)24-17-6-5-15-12-23-20(18(15)11-17)14-7-8-22-19(21)10-14;1-9-7-5-3-2-4-6(7)8;2*1-3-2/h3-16,30H,17H2,1-2H3,(H,28,31);2-11,24H,12H2,1H3;2-5H,8H2,1H3;;.
What are the key properties of 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide)?
3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide) has a molecular weight of 989.17 g/mol, XLogP of 10.80, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-pyridinyl)-N-(3-methylphenyl)-1H-isoindol-5-amine;2-methoxyaniline;3-[2-(2-methoxyanilino)-4-pyridinyl]-N-(3-methylphenyl)-1H-isoindol-5-amine;bis(sulfur dioxide) is sourced from PubChem (CID 157092336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).