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

C34H34FN5O3 — CID 155288287

IUPAC(3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C34H34FN5O3/c1-20-23(22-16-27(35)26(32(17-22)42-3)18-39-29-11-15-43-19-31(29)41)6-4-7-24(20)25-8-5-9-28(21(25)2)40-34-33-30(10-12-38-34)36-13-14-37-33/h4-10,12-14,16-17,29,31,39,41H,11,15,18-19H2,1-3H3,(H,38,40)/t29-,31+/m1/s1
InChIKeyAUPVXYWKJXSIAX-VEEOACQBSA-N
MW579.68 g/mol
LogP6.11
Rot. Bonds8

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

(3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol (PubChem CID 155288287) has the molecular formula C34H34FN5O3 and a molecular weight of 579.68 g/mol. Its IUPAC name is (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol
PubChem CID155288287
Molecular FormulaC34H34FN5O3
Molecular Weight579.68 g/mol
Exact Mass579.26
IUPAC Name(3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C34H34FN5O3/c1-20-23(22-16-27(35)26(32(17-22)42-3)18-39-29-11-15-43-19-31(29)41)6-4-7-24(20)25-8-5-9-28(21(25)2)40-34-33-30(10-12-38-34)36-13-14-37-33/h4-10,12-14,16-17,29,31,39,41H,11,15,18-19H2,1-3H3,(H,38,40)/t29-,31+/m1/s1
InChIKeyAUPVXYWKJXSIAX-VEEOACQBSA-N
XLogP6.11
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol?
The IUPAC name of (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol (CID 155288287) is (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol.
What is the SMILES notation for (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol?
The canonical SMILES for (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@@H]1CCOC[C@@H]1O.
What is the InChIKey of (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol?
The InChIKey is AUPVXYWKJXSIAX-VEEOACQBSA-N. The full InChI is InChI=1S/C34H34FN5O3/c1-20-23(22-16-27(35)26(32(17-22)42-3)18-39-29-11-15-43-19-31(29)41)6-4-7-24(20)25-8-5-9-28(21(25)2)40-34-33-30(10-12-38-34)36-13-14-37-33/h4-10,12-14,16-17,29,31,39,41H,11,15,18-19H2,1-3H3,(H,38,40)/t29-,31+/m1/s1.
What are the key properties of (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol?
(3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol has a molecular weight of 579.68 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]oxan-3-ol is sourced from PubChem (CID 155288287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).