5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one

C29H30FN7O3 — CID 135160946

IUPAC5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one
SMILESCOc1cc(OC)c(F)c(N(CC2CCC(=O)N2)c2ccc3ncc(-c4ccc(CC5CNC5)nc4)nc3n2)c1
InChIInChI=1S/C29H30FN7O3/c1-39-21-10-24(28(30)25(11-21)40-2)37(16-20-5-8-27(38)34-20)26-7-6-22-29(36-26)35-23(15-33-22)18-3-4-19(32-14-18)9-17-12-31-13-17/h3-4,6-7,10-11,14-15,17,20,31H,5,8-9,12-13,16H2,1-2H3,(H,34,38)
InChIKeyUCKCKEVWYOIQDW-UHFFFAOYSA-N
MW543.60 g/mol
LogP3.42
Rot. Bonds9

About 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one

5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one (PubChem CID 135160946) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one
PubChem CID135160946
Molecular FormulaC29H30FN7O3
Molecular Weight543.60 g/mol
Exact Mass543.24
IUPAC Name5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one
SMILESCOc1cc(OC)c(F)c(N(CC2CCC(=O)N2)c2ccc3ncc(-c4ccc(CC5CNC5)nc4)nc3n2)c1
InChIInChI=1S/C29H30FN7O3/c1-39-21-10-24(28(30)25(11-21)40-2)37(16-20-5-8-27(38)34-20)26-7-6-22-29(36-26)35-23(15-33-22)18-3-4-19(32-14-18)9-17-12-31-13-17/h3-4,6-7,10-11,14-15,17,20,31H,5,8-9,12-13,16H2,1-2H3,(H,34,38)
InChIKeyUCKCKEVWYOIQDW-UHFFFAOYSA-N
XLogP3.42
TPSA114.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one with MolForge

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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-[(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-(2-fluoro-3,5-dimethoxyphenyl)-N-(4H-imidazol-2-ylmethyl)-3-(1-methylpyrazol-4-yl)pyrido[2,3-b]pyrazin-6-amine
CID 147127291
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-fluoro-3,5-dimethoxyphenyl)-7-(1-methylpyrazol-4-yl)-N-[[(2R)-pyrrolidin-2-yl]methyl]pteridin-2-amine
CID 138593253
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
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
N-(2-fluoro-3,5-dimethoxyphenyl)-3-[1-(oxetan-3-yl)pyrazol-4-yl]-N-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methyl]pyrido[2,3-b]pyrazin-6-amine
CID 123211188
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-(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-[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

Frequently Asked Questions

What is the IUPAC name of 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one (CID 135160946) is 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one is COc1cc(OC)c(F)c(N(CC2CCC(=O)N2)c2ccc3ncc(-c4ccc(CC5CNC5)nc4)nc3n2)c1.
What is the InChIKey of 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one?
The InChIKey is UCKCKEVWYOIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-39-21-10-24(28(30)25(11-21)40-2)37(16-20-5-8-27(38)34-20)26-7-6-22-29(36-26)35-23(15-33-22)18-3-4-19(32-14-18)9-17-12-31-13-17/h3-4,6-7,10-11,14-15,17,20,31H,5,8-9,12-13,16H2,1-2H3,(H,34,38).
What are the key properties of 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one?
5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one has a molecular weight of 543.60 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(N-[3-[6-(azetidin-3-ylmethyl)-3-pyridinyl]pyrido[2,3-b]pyrazin-6-yl]-2-fluoro-3,5-dimethoxyanilino)methyl]pyrrolidin-2-one is sourced from PubChem (CID 135160946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).