(2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol

C32H32FN5O2 — CID 155379390

IUPAC(2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC[C@@H](C)O
InChIInChI=1S/C32H32FN5O2/c1-19(39)17-34-18-26-27(33)15-22(16-30(26)40-4)23-7-5-8-24(20(23)2)25-9-6-10-28(21(25)3)38-32-31-29(11-12-37-32)35-13-14-36-31/h5-16,19,34,39H,17-18H2,1-4H3,(H,37,38)/t19-/m1/s1
InChIKeyJWGNDKHTHXSGQA-LJQANCHMSA-N
MW537.64 g/mol
LogP6.34
Rot. Bonds9

About (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol

(2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol (PubChem CID 155379390) has the molecular formula C32H32FN5O2 and a molecular weight of 537.64 g/mol. Its IUPAC name is (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol
PubChem CID155379390
Molecular FormulaC32H32FN5O2
Molecular Weight537.64 g/mol
Exact Mass537.25
IUPAC Name(2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC[C@@H](C)O
InChIInChI=1S/C32H32FN5O2/c1-19(39)17-34-18-26-27(33)15-22(16-30(26)40-4)23-7-5-8-24(20(23)2)25-9-6-10-28(21(25)3)38-32-31-29(11-12-37-32)35-13-14-36-31/h5-16,19,34,39H,17-18H2,1-4H3,(H,37,38)/t19-/m1/s1
InChIKeyJWGNDKHTHXSGQA-LJQANCHMSA-N
XLogP6.34
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol (CID 155379390) is (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CNC[C@@H](C)O.
What is the InChIKey of (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol?
The InChIKey is JWGNDKHTHXSGQA-LJQANCHMSA-N. The full InChI is InChI=1S/C32H32FN5O2/c1-19(39)17-34-18-26-27(33)15-22(16-30(26)40-4)23-7-5-8-24(20(23)2)25-9-6-10-28(21(25)3)38-32-31-29(11-12-37-32)35-13-14-36-31/h5-16,19,34,39H,17-18H2,1-4H3,(H,37,38)/t19-/m1/s1.
What are the key properties of (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol?
(2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol has a molecular weight of 537.64 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 155379390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).