(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

C26H33ClF2N6O3 — CID 90453854

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
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H33ClF2N6O3/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/h6-7,10,17,21,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17-,21?/m1/s1
InChIKeyXYRFCHWGQQPOFN-OQHSHRKDSA-N
MW551.04 g/mol
LogP4.09
Rot. Bonds9

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-[(3,3-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 (PubChem CID 90453854) has the molecular formula C26H33ClF2N6O3 and a molecular weight of 551.04 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.

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
PubChem CID90453854
Molecular FormulaC26H33ClF2N6O3
Molecular Weight551.04 g/mol
Exact Mass550.23
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
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C26H33ClF2N6O3/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/h6-7,10,17,21,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17-,21?/m1/s1
InChIKeyXYRFCHWGQQPOFN-OQHSHRKDSA-N
XLogP4.09
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.04
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 90453854) 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.
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?
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 is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC3CCN(C)CC3(F)F)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?
The InChIKey is XYRFCHWGQQPOFN-OQHSHRKDSA-N. The full InChI is InChI=1S/C26H33ClF2N6O3/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/h6-7,10,17,21,30,36H,8-9,11-13H2,1-5H3,(H,31,32,33)/t17-,21?/m1/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-[(3,3-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 has a molecular weight of 551.04 g/mol, XLogP of 4.09, 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-[(3,3-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 is sourced from PubChem (CID 90453854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).