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

C27H35ClF2N6O3 — CID 118883805

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCN1CCC(Nc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2C)C(F)(F)C1
InChIInChI=1S/C27H35ClF2N6O3/c1-6-36-10-9-22(27(29,30)14-36)32-25-15(2)24(23-16(3)35-39-17(23)4)33-26(34-25)20-11-19(7-8-21(20)28)38-13-18(37)12-31-5/h7-8,11,18,22,31,37H,6,9-10,12-14H2,1-5H3,(H,32,33,34)/t18-,22?/m1/s1
InChIKeyNIFDPZBTEKHEIZ-ZZWBGTBQSA-N
MW565.07 g/mol
LogP4.48
Rot. Bonds10

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

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883805) has the molecular formula C27H35ClF2N6O3 and a molecular weight of 565.07 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883805
Molecular FormulaC27H35ClF2N6O3
Molecular Weight565.07 g/mol
Exact Mass564.24
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCCN1CCC(Nc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2C)C(F)(F)C1
InChIInChI=1S/C27H35ClF2N6O3/c1-6-36-10-9-22(27(29,30)14-36)32-25-15(2)24(23-16(3)35-39-17(23)4)33-26(34-25)20-11-19(7-8-21(20)28)38-13-18(37)12-31-5/h7-8,11,18,22,31,37H,6,9-10,12-14H2,1-5H3,(H,32,33,34)/t18-,22?/m1/s1
InChIKeyNIFDPZBTEKHEIZ-ZZWBGTBQSA-N
XLogP4.48
TPSA108.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-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-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883805) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CCN1CCC(Nc2nc(-c3cc(OC[C@H](O)CNC)ccc3Cl)nc(-c3c(C)noc3C)c2C)C(F)(F)C1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is NIFDPZBTEKHEIZ-ZZWBGTBQSA-N. The full InChI is InChI=1S/C27H35ClF2N6O3/c1-6-36-10-9-22(27(29,30)14-36)32-25-15(2)24(23-16(3)35-39-17(23)4)33-26(34-25)20-11-19(7-8-21(20)28)38-13-18(37)12-31-5/h7-8,11,18,22,31,37H,6,9-10,12-14H2,1-5H3,(H,32,33,34)/t18-,22?/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 565.07 g/mol, XLogP of 4.48, 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-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(1-ethyl-3,3-difluoropiperidin-4-yl)amino]-5-methylpyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).