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

C25H31Cl2FN6O3 — CID 118883763

IUPAC(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-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(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H31Cl2FN6O3/c1-13-21(14(2)37-33-13)23-22(27)25(30-20-7-8-34(4)11-19(20)28)32-24(31-23)17-9-16(5-6-18(17)26)36-12-15(35)10-29-3/h5-6,9,15,19-20,29,35H,7-8,10-12H2,1-4H3,(H,30,31,32)/t15-,19-,20+/m1/s1
InChIKeyBKLLRXRFYDDCMM-YSGRDPCXSA-N
MW553.47 g/mol
LogP4.14
Rot. Bonds9

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

(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883763) has the molecular formula C25H31Cl2FN6O3 and a molecular weight of 553.47 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883763
Molecular FormulaC25H31Cl2FN6O3
Molecular Weight553.47 g/mol
Exact Mass552.18
IUPAC Name(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-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(Cl)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H31Cl2FN6O3/c1-13-21(14(2)37-33-13)23-22(27)25(30-20-7-8-34(4)11-19(20)28)32-24(31-23)17-9-16(5-6-18(17)26)36-12-15(35)10-29-3/h5-6,9,15,19-20,29,35H,7-8,10-12H2,1-4H3,(H,30,31,32)/t15-,19-,20+/m1/s1
InChIKeyBKLLRXRFYDDCMM-YSGRDPCXSA-N
XLogP4.14
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-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-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883763) is (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-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(Cl)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is BKLLRXRFYDDCMM-YSGRDPCXSA-N. The full InChI is InChI=1S/C25H31Cl2FN6O3/c1-13-21(14(2)37-33-13)23-22(27)25(30-20-7-8-34(4)11-19(20)28)32-24(31-23)17-9-16(5-6-18(17)26)36-12-15(35)10-29-3/h5-6,9,15,19-20,29,35H,7-8,10-12H2,1-4H3,(H,30,31,32)/t15-,19-,20+/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 553.47 g/mol, XLogP of 4.14, 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-[5-chloro-4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).