(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

C26H31ClFN5O4 — CID 118881458

IUPAC(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(F)c(N3CC4(CCOCC4)C3)n2)c1
InChIInChI=1S/C26H31ClFN5O4/c1-15-21(16(2)37-32-15)23-22(28)25(33-13-26(14-33)6-8-35-9-7-26)31-24(30-23)19-10-18(4-5-20(19)27)36-12-17(34)11-29-3/h4-5,10,17,29,34H,6-9,11-14H2,1-3H3/t17-/m1/s1
InChIKeyCHFKHTRISKOANG-QGZVFWFLSA-N
MW532.02 g/mol
LogP3.78
Rot. Bonds8

About (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-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-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 118881458) has the molecular formula C26H31ClFN5O4 and a molecular weight of 532.02 g/mol. Its IUPAC name is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-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-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID118881458
Molecular FormulaC26H31ClFN5O4
Molecular Weight532.02 g/mol
Exact Mass531.20
IUPAC Name(2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILESCNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(F)c(N3CC4(CCOCC4)C3)n2)c1
InChIInChI=1S/C26H31ClFN5O4/c1-15-21(16(2)37-32-15)23-22(28)25(33-13-26(14-33)6-8-35-9-7-26)31-24(30-23)19-10-18(4-5-20(19)27)36-12-17(34)11-29-3/h4-5,10,17,29,34H,6-9,11-14H2,1-3H3/t17-/m1/s1
InChIKeyCHFKHTRISKOANG-QGZVFWFLSA-N
XLogP3.78
TPSA105.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)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-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-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-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol (CID 118881458) is (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-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-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-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-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(F)c(N3CC4(CCOCC4)C3)n2)c1.
What is the InChIKey of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is CHFKHTRISKOANG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31ClFN5O4/c1-15-21(16(2)37-32-15)23-22(28)25(33-13-26(14-33)6-8-35-9-7-26)31-24(30-23)19-10-18(4-5-20(19)27)36-12-17(34)11-29-3/h4-5,10,17,29,34H,6-9,11-14H2,1-3H3/t17-/m1/s1.
What are the key properties of (2R)-1-[4-chloro-3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-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-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 532.02 g/mol, XLogP of 3.78, 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-fluoro-6-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 118881458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).