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

C28H35ClF2N6O3 — CID 118883788

IUPAC(2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-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(C4CC4)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H35ClF2N6O3/c1-15-25(24-16(2)36-40-17(24)3)34-27(21-11-20(7-8-22(21)29)39-13-19(38)12-32-4)35-26(15)33-23-9-10-37(18-5-6-18)14-28(23,30)31/h7-8,11,18-19,23,32,38H,5-6,9-10,12-14H2,1-4H3,(H,33,34,35)/t19-,23?/m1/s1
InChIKeyIPXPFNOKIBMPOP-HWYAHNCWSA-N
MW577.08 g/mol
LogP4.62
Rot. Bonds10

About (2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-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-[(1-cyclopropyl-3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883788) has the molecular formula C28H35ClF2N6O3 and a molecular weight of 577.08 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-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-[(1-cyclopropyl-3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883788
Molecular FormulaC28H35ClF2N6O3
Molecular Weight577.08 g/mol
Exact Mass576.24
IUPAC Name(2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-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(C4CC4)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H35ClF2N6O3/c1-15-25(24-16(2)36-40-17(24)3)34-27(21-11-20(7-8-22(21)29)39-13-19(38)12-32-4)35-26(15)33-23-9-10-37(18-5-6-18)14-28(23,30)31/h7-8,11,18-19,23,32,38H,5-6,9-10,12-14H2,1-4H3,(H,33,34,35)/t19-,23?/m1/s1
InChIKeyIPXPFNOKIBMPOP-HWYAHNCWSA-N
XLogP4.62
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-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-[(1-cyclopropyl-3,3-difluoropiperidin-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-[(1-cyclopropyl-3,3-difluoropiperidin-4-yl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883788) is (2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-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-[(1-cyclopropyl-3,3-difluoropiperidin-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-[(1-cyclopropyl-3,3-difluoropiperidin-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(C4CC4)CC3(F)F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-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 IPXPFNOKIBMPOP-HWYAHNCWSA-N. The full InChI is InChI=1S/C28H35ClF2N6O3/c1-15-25(24-16(2)36-40-17(24)3)34-27(21-11-20(7-8-22(21)29)39-13-19(38)12-32-4)35-26(15)33-23-9-10-37(18-5-6-18)14-28(23,30)31/h7-8,11,18-19,23,32,38H,5-6,9-10,12-14H2,1-4H3,(H,33,34,35)/t19-,23?/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-[(1-cyclopropyl-3,3-difluoropiperidin-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-[(1-cyclopropyl-3,3-difluoropiperidin-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 577.08 g/mol, XLogP of 4.62, 10 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-[(1-cyclopropyl-3,3-difluoropiperidin-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 118883788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).