(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane

C54H73Cl2F2N11O7 — CID 145047974

IUPAC(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
SMILESCC.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCO[C@@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H33ClF2N6O3.C26H34ClN5O4.C2H6/c1-14-23(22-15(2)34-38-16(22)3)32-25(33-24(14)31-21-8-9-35(5)13-26(21,28)29)19-10-18(6-7-20(19)27)37-12-17(36)11-30-4;1-14-10-18(8-9-34-14)29-25-15(2)24(23-16(3)32-36-17(23)4)30-26(31-25)21-11-20(6-7-22(21)27)35-13-19(33)12-28-5;1-2/h6-7,10,17,21,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33);6-7,11,14,18-19,28,33H,8-10,12-13H2,1-5H3,(H,29,30,31);1-2H3/t17-,21?;14-,18?,19+;/m10./s1
InChIKeyZQAJJSVQJIHJKG-OCSMBYINSA-N
MW1097.15 g/mol
LogP9.43
Rot. Bonds18

About (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane

(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (PubChem CID 145047974) has the molecular formula C54H73Cl2F2N11O7 and a molecular weight of 1097.15 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
PubChem CID145047974
Molecular FormulaC54H73Cl2F2N11O7
Molecular Weight1097.15 g/mol
Exact Mass1095.50
IUPAC Name(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane
SMILESCC.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCO[C@@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H33ClF2N6O3.C26H34ClN5O4.C2H6/c1-14-23(22-15(2)34-38-16(22)3)32-25(33-24(14)31-21-8-9-35(5)13-26(21,28)29)19-10-18(6-7-20(19)27)37-12-17(36)11-30-4;1-14-10-18(8-9-34-14)29-25-15(2)24(23-16(3)32-36-17(23)4)30-26(31-25)21-11-20(6-7-22(21)27)35-13-19(33)12-28-5;1-2/h6-7,10,17,21,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33);6-7,11,14,18-19,28,33H,8-10,12-13H2,1-5H3,(H,29,30,31);1-2H3/t17-,21?;14-,18?,19+;/m10./s1
InChIKeyZQAJJSVQJIHJKG-OCSMBYINSA-N
XLogP9.43
TPSA223.13 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001097.15
LogP ≤ 59.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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

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Launch Full Analysis

Related Compounds

Methyl 2-(2-(2-chloro-5-((R)-2-hydroxy-3-(methylamino)propoxy)phenyl)-6-(3,5-dimethylisoxazol-4-yl)-5-methylpyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 90425581
US10633389, Example 157-3
CID 90425481
US10633389, Example 214-1a
CID 90425984
US10633389, Example 258-3
CID 90453854
US10633389, Example 44-3
CID 90453966
US10633389, Example 143-1a
CID 90454043
US10633389, Example 167-3
CID 118868134
US10633389, Example 68-1a
CID 118881063
US10633389, Example 79-1a
CID 118881070
US10633389, Example 96-1a
CID 118881084
US10633389, Example 103-1a
CID 118881089
US10633389, Example 104-1a
CID 118881090

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?
The IUPAC name of (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane (CID 145047974) is (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is CC.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCO[C@@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?
The InChIKey is ZQAJJSVQJIHJKG-OCSMBYINSA-N. The full InChI is InChI=1S/C26H33ClF2N6O3.C26H34ClN5O4.C2H6/c1-14-23(22-15(2)34-38-16(22)3)32-25(33-24(14)31-21-8-9-35(5)13-26(21,28)29)19-10-18(6-7-20(19)27)37-12-17(36)11-30-4;1-14-10-18(8-9-34-14)29-25-15(2)24(23-16(3)32-36-17(23)4)30-26(31-25)21-11-20(6-7-22(21)27)35-13-19(33)12-28-5;1-2/h6-7,10,17,21,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33);6-7,11,14,18-19,28,33H,8-10,12-13H2,1-5H3,(H,29,30,31);1-2H3/t17-,21?;14-,18?,19+;/m10./s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane?
(2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane has a molecular weight of 1097.15 g/mol, XLogP of 9.43, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-chloro-3-[4-[(3,3-difluoro-1-methylpiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2S)-2-methyloxan-4-yl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;ethane is sourced from PubChem (CID 145047974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).