(4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one

C33H31FN6O2 — CID 155288346

IUPAC(4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4cncc5nccnc45)c3C)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C33H31FN6O2/c1-19-23(21-12-27(34)26(31(13-21)42-3)16-38-22-14-32(41)39-15-22)6-4-7-24(19)25-8-5-9-28(20(25)2)40-30-18-35-17-29-33(30)37-11-10-36-29/h4-13,17-18,22,38,40H,14-16H2,1-3H3,(H,39,41)/t22-/m0/s1
InChIKeyDMETVJWJIWYPHM-QFIPXVFZSA-N
MW562.65 g/mol
LogP5.85
Rot. Bonds8

About (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one

(4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one (PubChem CID 155288346) has the molecular formula C33H31FN6O2 and a molecular weight of 562.65 g/mol. Its IUPAC name is (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one
PubChem CID155288346
Molecular FormulaC33H31FN6O2
Molecular Weight562.65 g/mol
Exact Mass562.25
IUPAC Name(4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4cncc5nccnc45)c3C)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C33H31FN6O2/c1-19-23(21-12-27(34)26(31(13-21)42-3)16-38-22-14-32(41)39-15-22)6-4-7-24(19)25-8-5-9-28(20(25)2)40-30-18-35-17-29-33(30)37-11-10-36-29/h4-13,17-18,22,38,40H,14-16H2,1-3H3,(H,39,41)/t22-/m0/s1
InChIKeyDMETVJWJIWYPHM-QFIPXVFZSA-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 (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one (CID 155288346) is (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4cncc5nccnc45)c3C)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1.
What is the InChIKey of (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one?
The InChIKey is DMETVJWJIWYPHM-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H31FN6O2/c1-19-23(21-12-27(34)26(31(13-21)42-3)16-38-22-14-32(41)39-15-22)6-4-7-24(19)25-8-5-9-28(20(25)2)40-30-18-35-17-29-33(30)37-11-10-36-29/h4-13,17-18,22,38,40H,14-16H2,1-3H3,(H,39,41)/t22-/m0/s1.
What are the key properties of (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one?
(4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-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 (4S)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 155288346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).