4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide

C26H28FN9O3S — CID 135160759

IUPAC4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide
SMILESCOc1cc(OC)c(F)c(N(Cc2ncn(S(=O)N(C)C)c2C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C26H28FN9O3S/c1-16-21(29-15-36(16)40(37)33(2)3)14-35(22-9-18(38-5)10-23(39-6)25(22)27)24-8-7-19-26(32-24)31-20(12-28-19)17-11-30-34(4)13-17/h7-13,15H,14H2,1-6H3
InChIKeyPNUXHEHANJDZGX-UHFFFAOYSA-N
MW565.64 g/mol
LogP3.41
Rot. Bonds9

About 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide

4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide (PubChem CID 135160759) has the molecular formula C26H28FN9O3S and a molecular weight of 565.64 g/mol. Its IUPAC name is 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide.

Molecular Properties

Compound Name4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide
PubChem CID135160759
Molecular FormulaC26H28FN9O3S
Molecular Weight565.64 g/mol
Exact Mass565.20
IUPAC Name4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide
SMILESCOc1cc(OC)c(F)c(N(Cc2ncn(S(=O)N(C)C)c2C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1
InChIInChI=1S/C26H28FN9O3S/c1-16-21(29-15-36(16)40(37)33(2)3)14-35(22-9-18(38-5)10-23(39-6)25(22)27)24-8-7-19-26(32-24)31-20(12-28-19)17-11-30-34(4)13-17/h7-13,15H,14H2,1-6H3
InChIKeyPNUXHEHANJDZGX-UHFFFAOYSA-N
XLogP3.41
TPSA116.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

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-fluoro-3,5-dimethoxyphenyl)-N-(4H-imidazol-2-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
CID 147127291
N-[(5-ethyl-1H-imidazol-2-yl)methyl]-N-(2-fluoro-3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
CID 135161046
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-(3-ethyl-2-fluoro-5-methoxyphenyl)-3-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-3-yl)methyl]pyrido[2,3-b]pyrazin-6-amine
CID 135160908
2-[(2-fluoro-N-[3-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethoxyanilino)methyl]imidazole-1-sulfinic acid
CID 135160810
2-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]-2-phosphanylanilino)-1-(1-methylpyrazol-4-yl)ethanol
CID 135161071
N-(2-fluoro-3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-N-[[(2R)-pyrrolidin-2-yl]methyl]pteridin-2-amine
CID 138593253
5-[(3-ethyl-2-fluoro-5-methoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-1-methylpyrrolidin-2-one
CID 135160885
N-(2-chloro-3,5-dimethoxyphenyl)-N-[[1-[dimethylamino(dihydroxy)-λ4-sulfanyl]imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
CID 123549257
N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2,6-difluoro-3,5-dimethoxyphenyl)-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
CID 123655385
N'-(2-fluoro-3,5-dimethoxyphenyl)-N'-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-N-propan-2-ylpropane-1,3-diamine
CID 126735620

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide?
The IUPAC name of 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide (CID 135160759) is 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide.
What is the SMILES notation for 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide?
The canonical SMILES for 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide is COc1cc(OC)c(F)c(N(Cc2ncn(S(=O)N(C)C)c2C)c2ccc3ncc(-c4cnn(C)c4)nc3n2)c1.
What is the InChIKey of 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide?
The InChIKey is PNUXHEHANJDZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN9O3S/c1-16-21(29-15-36(16)40(37)33(2)3)14-35(22-9-18(38-5)10-23(39-6)25(22)27)24-8-7-19-26(32-24)31-20(12-28-19)17-11-30-34(4)13-17/h7-13,15H,14H2,1-6H3.
What are the key properties of 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide?
4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide has a molecular weight of 565.64 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-yl]anilino)methyl]-N,N,5-trimethylimidazole-1-sulfinamide is sourced from PubChem (CID 135160759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).