N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine

C26H31FN6O2 — CID 126735620

IUPACN'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine
SMILESCOc1cc(OC)c(F)c(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C26H31FN6O2/c1-17(2)28-9-6-10-33(24-12-20(34-4)13-25(35-5)26(24)27)19-7-8-21-22(11-19)31-23(15-29-21)18-14-30-32(3)16-18/h7-8,11-17,28H,6,9-10H2,1-5H3
InChIKeyLRQGBIWUVQVEKW-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.71
Rot. Bonds10

About N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine

N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine (PubChem CID 126735620) has the molecular formula C26H31FN6O2 and a molecular weight of 478.57 g/mol. Its IUPAC name is N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine
PubChem CID126735620
Molecular FormulaC26H31FN6O2
Molecular Weight478.57 g/mol
Exact Mass478.25
IUPAC NameN'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine
SMILESCOc1cc(OC)c(F)c(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C26H31FN6O2/c1-17(2)28-9-6-10-33(24-12-20(34-4)13-25(35-5)26(24)27)19-7-8-21-22(11-19)31-23(15-29-21)18-14-30-32(3)16-18/h7-8,11-17,28H,6,9-10H2,1-5H3
InChIKeyLRQGBIWUVQVEKW-UHFFFAOYSA-N
XLogP4.71
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-(2,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122643973
N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
CID 169444485
N-(2-fluoro-3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(3-propan-2-yloxypropyl)pyrido[2,3-b]pyrazin-6-amine
CID 135157504
N'-[(R)-(3,5-dimethoxyphenyl)-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]methyl]-N-propan-2-ylethane-1,2-diamine;methane;hydrochloride
CID 158783297
N-(3-fluoro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-propylquinoxalin-6-amine
CID 122644031
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-nitrosopropyl)quinoxalin-6-amine
CID 123722363
2-(2-fluoro-3,5-dimethoxy-N-[3-[1-(oxan-2-yl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethyl methanesulfonate
CID 126735671
N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
CID 122644046
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-(3,5-dimethoxyphenyl)-N-(2-fluorobutyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644047
N-(2-fluoro-3,5-dimethoxyphenyl)-N-[(1-methylimidazol-4-yl)methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
CID 135160876
N'-(2-chloro-5-methoxyphenyl)-N-propan-2-yl-N'-[3-(1H-pyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine;N-[2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)ethyl]acetamide;N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 157388278

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine (CID 126735620) is N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine is COc1cc(OC)c(F)c(N(CCCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine?
The InChIKey is LRQGBIWUVQVEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O2/c1-17(2)28-9-6-10-33(24-12-20(34-4)13-25(35-5)26(24)27)19-7-8-21-22(11-19)31-23(15-29-21)18-14-30-32(3)16-18/h7-8,11-17,28H,6,9-10H2,1-5H3.
What are the key properties of N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine?
N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine has a molecular weight of 478.57 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 126735620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).