(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H32ClN5O4 — CID 118881401

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCCO4)C3)n2)c1
InChIInChI=1S/C26H32ClN5O4/c1-15-23(22-16(2)31-36-17(22)3)29-24(30-25(15)32-13-26(14-32)8-5-9-35-26)20-10-19(6-7-21(20)27)34-12-18(33)11-28-4/h6-7,10,18,28,33H,5,8-9,11-14H2,1-4H3/t18-/m1/s1
InChIKeyGXOROBPJBXJVJQ-GOSISDBHSA-N
MW514.03 g/mol
LogP3.71
Rot. Bonds8

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)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-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881401) has the molecular formula C26H32ClN5O4 and a molecular weight of 514.03 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)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-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881401
Molecular FormulaC26H32ClN5O4
Molecular Weight514.03 g/mol
Exact Mass513.21
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCCO4)C3)n2)c1
InChIInChI=1S/C26H32ClN5O4/c1-15-23(22-16(2)31-36-17(22)3)29-24(30-25(15)32-13-26(14-32)8-5-9-35-26)20-10-19(6-7-21(20)27)34-12-18(33)11-28-4/h6-7,10,18,28,33H,5,8-9,11-14H2,1-4H3/t18-/m1/s1
InChIKeyGXOROBPJBXJVJQ-GOSISDBHSA-N
XLogP3.71
TPSA105.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(5-oxa-2-azaspiro[3.4]octan-2-yl)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-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881401) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)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-(5-oxa-2-azaspiro[3.4]octan-2-yl)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-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCCO4)C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is GXOROBPJBXJVJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32ClN5O4/c1-15-23(22-16(2)31-36-17(22)3)29-24(30-25(15)32-13-26(14-32)8-5-9-35-26)20-10-19(6-7-21(20)27)34-12-18(33)11-28-4/h6-7,10,18,28,33H,5,8-9,11-14H2,1-4H3/t18-/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-(5-oxa-2-azaspiro[3.4]octan-2-yl)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-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 514.03 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 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-(5-oxa-2-azaspiro[3.4]octan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).