(5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one

C34H33FN6O2 — CID 155288394

IUPAC(5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4cncc5nccnc45)c3C)c2C)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H33FN6O2/c1-20-24(22-14-28(35)27(32(15-22)43-3)17-36-16-23-10-11-33(42)40-23)6-4-7-25(20)26-8-5-9-29(21(26)2)41-31-19-37-18-30-34(31)39-13-12-38-30/h4-9,12-15,18-19,23,36,41H,10-11,16-17H2,1-3H3,(H,40,42)/t23-/m0/s1
InChIKeyXMDICDJMPYMAIA-QHCPKHFHSA-N
MW576.68 g/mol
LogP6.24
Rot. Bonds9

About (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 155288394) has the molecular formula C34H33FN6O2 and a molecular weight of 576.68 g/mol. Its IUPAC name is (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID155288394
Molecular FormulaC34H33FN6O2
Molecular Weight576.68 g/mol
Exact Mass576.26
IUPAC Name(5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4cncc5nccnc45)c3C)c2C)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C34H33FN6O2/c1-20-24(22-14-28(35)27(32(15-22)43-3)17-36-16-23-10-11-33(42)40-23)6-4-7-25(20)26-8-5-9-29(21(26)2)41-31-19-37-18-30-34(31)39-13-12-38-30/h4-9,12-15,18-19,23,36,41H,10-11,16-17H2,1-3H3,(H,40,42)/t23-/m0/s1
InChIKeyXMDICDJMPYMAIA-QHCPKHFHSA-N
XLogP6.24
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one (CID 155288394) is (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4cncc5nccnc45)c3C)c2C)cc(F)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is XMDICDJMPYMAIA-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H33FN6O2/c1-20-24(22-14-28(35)27(32(15-22)43-3)17-36-16-23-10-11-33(42)40-23)6-4-7-25(20)26-8-5-9-29(21(26)2)41-31-19-37-18-30-34(31)39-13-12-38-30/h4-9,12-15,18-19,23,36,41H,10-11,16-17H2,1-3H3,(H,40,42)/t23-/m0/s1.
What are the key properties of (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 576.68 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-8-ylamino)phenyl]phenyl]phenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 155288394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).