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

C34H34FN5O2 — CID 155288445

IUPACtrans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@H]1CCC[C@@H]1O
InChIInChI=1S/C34H34FN5O2/c1-20-23(22-17-27(35)26(32(18-22)42-3)19-39-29-11-6-12-31(29)41)7-4-8-24(20)25-9-5-10-28(21(25)2)40-34-33-30(13-14-38-34)36-15-16-37-33/h4-5,7-10,13-18,29,31,39,41H,6,11-12,19H2,1-3H3,(H,38,40)/t29-,31-/m0/s1
InChIKeyGYXUMCNEEFUMGH-SMCANUKXSA-N
MW563.68 g/mol
LogP6.87
Rot. Bonds8

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

trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol (PubChem CID 155288445) has the molecular formula C34H34FN5O2 and a molecular weight of 563.68 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol
PubChem CID155288445
Molecular FormulaC34H34FN5O2
Molecular Weight563.68 g/mol
Exact Mass563.27
IUPAC Nametrans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@H]1CCC[C@@H]1O
InChIInChI=1S/C34H34FN5O2/c1-20-23(22-17-27(35)26(32(18-22)42-3)19-39-29-11-6-12-31(29)41)7-4-8-24(20)25-9-5-10-28(21(25)2)40-34-33-30(13-14-38-34)36-15-16-37-33/h4-5,7-10,13-18,29,31,39,41H,6,11-12,19H2,1-3H3,(H,38,40)/t29-,31-/m0/s1
InChIKeyGYXUMCNEEFUMGH-SMCANUKXSA-N
XLogP6.87
TPSA92.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol (CID 155288445) is trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2C)cc(F)c1CN[C@H]1CCC[C@@H]1O.
What is the InChIKey of trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol?
The InChIKey is GYXUMCNEEFUMGH-SMCANUKXSA-N. The full InChI is InChI=1S/C34H34FN5O2/c1-20-23(22-17-27(35)26(32(18-22)42-3)19-39-29-11-6-12-31(29)41)7-4-8-24(20)25-9-5-10-28(21(25)2)40-34-33-30(13-14-38-34)36-15-16-37-33/h4-5,7-10,13-18,29,31,39,41H,6,11-12,19H2,1-3H3,(H,38,40)/t29-,31-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol?
trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol has a molecular weight of 563.68 g/mol, XLogP of 6.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]phenyl]methylamino]cyclopentan-1-ol is sourced from PubChem (CID 155288445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).