(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

C25H26FN7O3 — CID 118881468

IUPAC(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)cc(N3Cc4nccnc4C3)n2)c1
InChIInChI=1S/C25H26FN7O3/c1-14-24(15(2)36-32-14)20-9-23(33-11-21-22(12-33)29-7-6-28-21)31-25(30-20)18-8-17(4-5-19(18)26)35-13-16(34)10-27-3/h4-9,16,27,34H,10-13H2,1-3H3/t16-/m1/s1
InChIKeyYLLQXZBMXGOYLE-MRXNPFEDSA-N
MW491.53 g/mol
LogP2.82
Rot. Bonds8

About (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881468) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881468
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)cc(N3Cc4nccnc4C3)n2)c1
InChIInChI=1S/C25H26FN7O3/c1-14-24(15(2)36-32-14)20-9-23(33-11-21-22(12-33)29-7-6-28-21)31-25(30-20)18-8-17(4-5-19(18)26)35-13-16(34)10-27-3/h4-9,16,27,34H,10-13H2,1-3H3/t16-/m1/s1
InChIKeyYLLQXZBMXGOYLE-MRXNPFEDSA-N
XLogP2.82
TPSA122.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881468) is (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)cc(N3Cc4nccnc4C3)n2)c1.
What is the InChIKey of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is YLLQXZBMXGOYLE-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-14-24(15(2)36-32-14)20-9-23(33-11-21-22(12-33)29-7-6-28-21)31-25(30-20)18-8-17(4-5-19(18)26)35-13-16(34)10-27-3/h4-9,16,27,34H,10-13H2,1-3H3/t16-/m1/s1.
What are the key properties of (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 491.53 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[4-(5,7-dihydropyrrolo[3,4-b]pyrazin-6-yl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).