3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide

C33H32F2N6O2 — CID 155288202

IUPAC3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2F)cc(F)c1CNCC(C)(C)C(N)=O
InChIInChI=1S/C33H32F2N6O2/c1-19-21(7-6-10-26(19)41-31-30-27(11-12-40-31)38-13-14-39-30)23-9-5-8-22(29(23)35)20-15-25(34)24(28(16-20)43-4)17-37-18-33(2,3)32(36)42/h5-16,37H,17-18H2,1-4H3,(H2,36,42)(H,40,41)
InChIKeyWMHNSOJJYOWCMT-UHFFFAOYSA-N
MW582.66 g/mol
LogP6.30
Rot. Bonds10

About 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide

3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide (PubChem CID 155288202) has the molecular formula C33H32F2N6O2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide
PubChem CID155288202
Molecular FormulaC33H32F2N6O2
Molecular Weight582.66 g/mol
Exact Mass582.26
IUPAC Name3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2F)cc(F)c1CNCC(C)(C)C(N)=O
InChIInChI=1S/C33H32F2N6O2/c1-19-21(7-6-10-26(19)41-31-30-27(11-12-40-31)38-13-14-39-30)23-9-5-8-22(29(23)35)20-15-25(34)24(28(16-20)43-4)17-37-18-33(2,3)32(36)42/h5-16,37H,17-18H2,1-4H3,(H2,36,42)(H,40,41)
InChIKeyWMHNSOJJYOWCMT-UHFFFAOYSA-N
XLogP6.30
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide (CID 155288202) is 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2F)cc(F)c1CNCC(C)(C)C(N)=O.
What is the InChIKey of 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide?
The InChIKey is WMHNSOJJYOWCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O2/c1-19-21(7-6-10-26(19)41-31-30-27(11-12-40-31)38-13-14-39-30)23-9-5-8-22(29(23)35)20-15-25(34)24(28(16-20)43-4)17-37-18-33(2,3)32(36)42/h5-16,37H,17-18H2,1-4H3,(H2,36,42)(H,40,41).
What are the key properties of 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide?
3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide has a molecular weight of 582.66 g/mol, XLogP of 6.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-4-[2-fluoro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-6-methoxyphenyl]methylamino]-2,2-dimethylpropanamide is sourced from PubChem (CID 155288202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).