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

C28H36ClFN6O3 — CID 90453966

IUPAC(2R)-1-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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(N[C@H]3CCN(C4CC4)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H36ClFN6O3/c1-15-26(25-16(2)35-39-17(25)3)33-28(21-11-20(7-8-22(21)29)38-14-19(37)12-31-4)34-27(15)32-24-9-10-36(13-23(24)30)18-5-6-18/h7-8,11,18-19,23-24,31,37H,5-6,9-10,12-14H2,1-4H3,(H,32,33,34)/t19-,23-,24+/m1/s1
InChIKeyIWWMOJIASZMEEO-FOVJLYNBSA-N
MW559.09 g/mol
LogP4.32
Rot. Bonds10

About (2R)-1-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 90453966) has the molecular formula C28H36ClFN6O3 and a molecular weight of 559.09 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID90453966
Molecular FormulaC28H36ClFN6O3
Molecular Weight559.09 g/mol
Exact Mass558.25
IUPAC Name(2R)-1-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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(N[C@H]3CCN(C4CC4)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C28H36ClFN6O3/c1-15-26(25-16(2)35-39-17(25)3)33-28(21-11-20(7-8-22(21)29)38-14-19(37)12-31-4)34-27(15)32-24-9-10-36(13-23(24)30)18-5-6-18/h7-8,11,18-19,23-24,31,37H,5-6,9-10,12-14H2,1-4H3,(H,32,33,34)/t19-,23-,24+/m1/s1
InChIKeyIWWMOJIASZMEEO-FOVJLYNBSA-N
XLogP4.32
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.09
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-4-yl]amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 90453966) is (2R)-1-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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(N[C@H]3CCN(C4CC4)C[C@H]3F)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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 IWWMOJIASZMEEO-FOVJLYNBSA-N. The full InChI is InChI=1S/C28H36ClFN6O3/c1-15-26(25-16(2)35-39-17(25)3)33-28(21-11-20(7-8-22(21)29)38-14-19(37)12-31-4)34-27(15)32-24-9-10-36(13-23(24)30)18-5-6-18/h7-8,11,18-19,23-24,31,37H,5-6,9-10,12-14H2,1-4H3,(H,32,33,34)/t19-,23-,24+/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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 559.09 g/mol, XLogP of 4.32, 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-[[(3R,4S)-1-cyclopropyl-3-fluoropiperidin-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 90453966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).