(3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one

C33H31FN6O2 — CID 155288251

IUPAC(3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@H]1CCNC1=O
InChIInChI=1S/C33H31FN6O2/c1-19-22(21-16-26(34)25(30(17-21)42-3)18-39-29-11-13-38-33(29)41)6-4-7-23(19)24-8-5-9-27(20(24)2)40-32-31-28(10-12-37-32)35-14-15-36-31/h4-10,12,14-17,29,39H,11,13,18H2,1-3H3,(H,37,40)(H,38,41)/t29-/m0/s1
InChIKeyJMYSLXUYSBNGAY-LJAQVGFWSA-N
MW562.65 g/mol
LogP5.85
Rot. Bonds8

About (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one

(3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one (PubChem CID 155288251) has the molecular formula C33H31FN6O2 and a molecular weight of 562.65 g/mol. Its IUPAC name is (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one
PubChem CID155288251
Molecular FormulaC33H31FN6O2
Molecular Weight562.65 g/mol
Exact Mass562.25
IUPAC Name(3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@H]1CCNC1=O
InChIInChI=1S/C33H31FN6O2/c1-19-22(21-16-26(34)25(30(17-21)42-3)18-39-29-11-13-38-33(29)41)6-4-7-23(19)24-8-5-9-27(20(24)2)40-32-31-28(10-12-37-32)35-14-15-36-31/h4-10,12,14-17,29,39H,11,13,18H2,1-3H3,(H,37,40)(H,38,41)/t29-/m0/s1
InChIKeyJMYSLXUYSBNGAY-LJAQVGFWSA-N
XLogP5.85
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.65
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one (CID 155288251) is (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@H]1CCNC1=O.
What is the InChIKey of (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one?
The InChIKey is JMYSLXUYSBNGAY-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H31FN6O2/c1-19-22(21-16-26(34)25(30(17-21)42-3)18-39-29-11-13-38-33(29)41)6-4-7-23(19)24-8-5-9-27(20(24)2)40-32-31-28(10-12-37-32)35-14-15-36-31/h4-10,12,14-17,29,39H,11,13,18H2,1-3H3,(H,37,40)(H,38,41)/t29-/m0/s1.
What are the key properties of (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one?
(3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one has a molecular weight of 562.65 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 155288251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).