(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C25H32ClN5O4 — CID 118883728

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC[C@H]3CCCO3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H32ClN5O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-12-19-6-5-9-33-19)20-10-18(7-8-21(20)26)34-13-17(32)11-27-4/h7-8,10,17,19,27,32H,5-6,9,11-13H2,1-4H3,(H,28,29,30)/t17-,19-/m1/s1
InChIKeyQUWUBAYHLODXPP-IEBWSBKVSA-N
MW502.02 g/mol
LogP3.93
Rot. Bonds10

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118883728) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-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)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118883728
Molecular FormulaC25H32ClN5O4
Molecular Weight502.02 g/mol
Exact Mass501.21
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC[C@H]3CCCO3)c(C)c(-c3c(C)noc3C)n2)c1
InChIInChI=1S/C25H32ClN5O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-12-19-6-5-9-33-19)20-10-18(7-8-21(20)26)34-13-17(32)11-27-4/h7-8,10,17,19,27,32H,5-6,9,11-13H2,1-4H3,(H,28,29,30)/t17-,19-/m1/s1
InChIKeyQUWUBAYHLODXPP-IEBWSBKVSA-N
XLogP3.93
TPSA114.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.02
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-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)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-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)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118883728) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-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)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-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)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(NC[C@H]3CCCO3)c(C)c(-c3c(C)noc3C)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is QUWUBAYHLODXPP-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-14-23(22-15(2)31-35-16(22)3)29-25(30-24(14)28-12-19-6-5-9-33-19)20-10-18(7-8-21(20)26)34-13-17(32)11-27-4/h7-8,10,17,19,27,32H,5-6,9,11-13H2,1-4H3,(H,28,29,30)/t17-,19-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 502.02 g/mol, XLogP of 3.93, 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)-5-methyl-6-[[(2R)-oxolan-2-yl]methylamino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118883728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).