(2R)-1-[4-chloro-3-[4-[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 90426014

IUPAC(2R)-1-[4-chloro-3-[4-[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(-c3c(C)noc3C)c(C)c(N(C3CC3)C3CCNCC3F)n2)c1
InChIInChI=1S/C28H36ClFN6O3/c1-15-26(25-16(2)35-39-17(25)3)33-27(21-11-20(7-8-22(21)29)38-14-19(37)12-31-4)34-28(15)36(18-5-6-18)24-9-10-32-13-23(24)30/h7-8,11,18-19,23-24,31-32,37H,5-6,9-10,12-14H2,1-4H3/t19-,23?,24?/m1/s1
InChIKeyQAAPLBHYRJNCJG-NNAHLOSHSA-N
MW559.09 g/mol
LogP4.01
Rot. Bonds10

About (2R)-1-[4-chloro-3-[4-[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-[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 90426014) has the molecular formula C28H36ClFN6O3 and a molecular weight of 559.09 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-[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-[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 CID90426014
Molecular FormulaC28H36ClFN6O3
Molecular Weight559.09 g/mol
Exact Mass558.25
IUPAC Name(2R)-1-[4-chloro-3-[4-[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(-c3c(C)noc3C)c(C)c(N(C3CC3)C3CCNCC3F)n2)c1
InChIInChI=1S/C28H36ClFN6O3/c1-15-26(25-16(2)35-39-17(25)3)33-27(21-11-20(7-8-22(21)29)38-14-19(37)12-31-4)34-28(15)36(18-5-6-18)24-9-10-32-13-23(24)30/h7-8,11,18-19,23-24,31-32,37H,5-6,9-10,12-14H2,1-4H3/t19-,23?,24?/m1/s1
InChIKeyQAAPLBHYRJNCJG-NNAHLOSHSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-[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-[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-[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 90426014) is (2R)-1-[4-chloro-3-[4-[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-[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-[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(-c3c(C)noc3C)c(C)c(N(C3CC3)C3CCNCC3F)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-[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 QAAPLBHYRJNCJG-NNAHLOSHSA-N. The full InChI is InChI=1S/C28H36ClFN6O3/c1-15-26(25-16(2)35-39-17(25)3)33-27(21-11-20(7-8-22(21)29)38-14-19(37)12-31-4)34-28(15)36(18-5-6-18)24-9-10-32-13-23(24)30/h7-8,11,18-19,23-24,31-32,37H,5-6,9-10,12-14H2,1-4H3/t19-,23?,24?/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-[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-[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 4.01, 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-[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 90426014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).