N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine

C25H30N6O2 — CID 169444485

IUPACN'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
SMILES[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/i4D3,5D3
InChIKeyOLAHOMJCDNXHFI-RKAHMFOGSA-N
MW452.59 g/mol
LogP4.18
Rot. Bonds11

About N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine

N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine (PubChem CID 169444485) has the molecular formula C25H30N6O2 and a molecular weight of 452.59 g/mol. Its IUPAC name is N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
PubChem CID169444485
Molecular FormulaC25H30N6O2
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC NameN'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine
SMILES[2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/i4D3,5D3
InChIKeyOLAHOMJCDNXHFI-RKAHMFOGSA-N
XLogP4.18
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-but-3-ynyl-N'-(3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]ethane-1,2-diamine
CID 122644046
N'-(3,5-dimethoxyphenyl)-N'-[3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine;hydrochloride
CID 134141677
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-nitrosopropyl)quinoxalin-6-amine
CID 123722363
2-(3,5-dimethoxy-N-[3-[1-(trideuteriomethyl)pyrazol-4-yl]quinoxalin-6-yl]anilino)ethanol
CID 118014706
7-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]-N-hydroxyheptanamide
CID 166642476
N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine
CID 126735620
tert-butyl 5-[4-[7-[3,5-dimethoxy-N-[2-(propan-2-ylamino)ethyl]anilino]quinoxalin-2-yl]pyrazol-1-yl]pentanoate
CID 153180333
N-(3,5-dimethoxyphenyl)-N-[(1-methylcyclobutyl)methyl]-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122644045
N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-ylethyl)quinoxalin-6-amine;hydrochloride
CID 54591287
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
methyl 6-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)hexanoate
CID 156768545
N-[2-(2,3-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-N-(3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)quinoxalin-6-amine
CID 122643971

Frequently Asked Questions

What is the IUPAC name of N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?
The IUPAC name of N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine (CID 169444485) is N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine is [2H]C([2H])([2H])Oc1cc(OC([2H])([2H])[2H])cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?
The InChIKey is OLAHOMJCDNXHFI-RKAHMFOGSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3/i4D3,5D3.
What are the key properties of N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine?
N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine has a molecular weight of 452.59 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-bis(trideuteriomethoxy)phenyl]-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 169444485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).