(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

C25H28FN7O3 — CID 118881469

IUPAC(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)cc(N3Cc4cnn(C)c4C3)n2)c1
InChIInChI=1S/C25H28FN7O3/c1-14-24(15(2)36-31-14)21-8-23(33-11-16-9-28-32(4)22(16)12-33)30-25(29-21)19-7-18(5-6-20(19)26)35-13-17(34)10-27-3/h5-9,17,27,34H,10-13H2,1-4H3/t17-/m1/s1
InChIKeyHLCOXBVNCKDSSJ-QGZVFWFLSA-N
MW493.54 g/mol
LogP2.77
Rot. Bonds8

About (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881469) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881469
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)cc(N3Cc4cnn(C)c4C3)n2)c1
InChIInChI=1S/C25H28FN7O3/c1-14-24(15(2)36-31-14)21-8-23(33-11-16-9-28-32(4)22(16)12-33)30-25(29-21)19-7-18(5-6-20(19)26)35-13-17(34)10-27-3/h5-9,17,27,34H,10-13H2,1-4H3/t17-/m1/s1
InChIKeyHLCOXBVNCKDSSJ-QGZVFWFLSA-N
XLogP2.77
TPSA114.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-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-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol (CID 118881469) is (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(F)c(-c2nc(-c3c(C)noc3C)cc(N3Cc4cnn(C)c4C3)n2)c1.
What is the InChIKey of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is HLCOXBVNCKDSSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-14-24(15(2)36-31-14)21-8-23(33-11-16-9-28-32(4)22(16)12-33)30-25(29-21)19-7-18(5-6-20(19)26)35-13-17(34)10-27-3/h5-9,17,27,34H,10-13H2,1-4H3/t17-/m1/s1.
What are the key properties of (2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 493.54 g/mol, XLogP of 2.77, 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-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)pyrimidin-2-yl]-4-fluorophenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).