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(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H34ClFN6O3 — CID 118883778

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H34ClFN6O3/c1-14-24(23-15(2)33-37-16(23)3)31-26(32-25(14)30-22-8-9-34(5)12-21(22)28)19-10-18(6-7-20(19)27)36-13-17(35)11-29-4/h6-7,10,17,21-22,29,35H,8-9,11-13H2,1-5H3,(H,30,31,32)/t17-,21-,22+/m1/s1
InChIKeyNVGRZIUJVFMVQE-YHYVQYDKSA-N
MW533.05 g/mol
LogP3.79
Rot. Bonds9

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883778) has the molecular formula C26H34ClFN6O3 and a molecular weight of 533.05 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883778
Molecular FormulaC26H34ClFN6O3
Molecular Weight533.05 g/mol
Exact Mass532.24
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H34ClFN6O3/c1-14-24(23-15(2)33-37-16(23)3)31-26(32-25(14)30-22-8-9-34(5)12-21(22)28)19-10-18(6-7-20(19)27)36-13-17(35)11-29-4/h6-7,10,17,21-22,29,35H,8-9,11-13H2,1-5H3,(H,30,31,32)/t17-,21-,22+/m1/s1
InChIKeyNVGRZIUJVFMVQE-YHYVQYDKSA-N
XLogP3.79
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.05
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883778) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(N[C@H]3CCN(C)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NVGRZIUJVFMVQE-YHYVQYDKSA-N. The full InChI is InChI=1S/C26H34ClFN6O3/c1-14-24(23-15(2)33-37-16(23)3)31-26(32-25(14)30-22-8-9-34(5)12-21(22)28)19-10-18(6-7-20(19)27)36-13-17(35)11-29-4/h6-7,10,17,21-22,29,35H,8-9,11-13H2,1-5H3,(H,30,31,32)/t17-,21-,22+/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 533.05 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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