4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol

C22H25ClFN5O4 — CID 170440661

IUPAC4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
SMILESCC1COc2c(-c3nc(NC4CCOCC4O)ncc3Cl)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C22H25ClFN5O4/c1-10-8-33-19-11(6-13(24)17-18(19)29(10)20(27-17)22(2,3)31)16-12(23)7-25-21(28-16)26-14-4-5-32-9-15(14)30/h6-7,10,14-15,30-31H,4-5,8-9H2,1-3H3,(H,25,26,28)
InChIKeyPJQIPEXXEQWIRM-UHFFFAOYSA-N
MW477.92 g/mol
LogP3.03
Rot. Bonds4

About 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol

4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 170440661) has the molecular formula C22H25ClFN5O4 and a molecular weight of 477.92 g/mol. Its IUPAC name is 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
PubChem CID170440661
Molecular FormulaC22H25ClFN5O4
Molecular Weight477.92 g/mol
Exact Mass477.16
IUPAC Name4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
SMILESCC1COc2c(-c3nc(NC4CCOCC4O)ncc3Cl)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C22H25ClFN5O4/c1-10-8-33-19-11(6-13(24)17-18(19)29(10)20(27-17)22(2,3)31)16-12(23)7-25-21(28-16)26-14-4-5-32-9-15(14)30/h6-7,10,14-15,30-31H,4-5,8-9H2,1-3H3,(H,25,26,28)
InChIKeyPJQIPEXXEQWIRM-UHFFFAOYSA-N
XLogP3.03
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol (CID 170440661) is 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol is CC1COc2c(-c3nc(NC4CCOCC4O)ncc3Cl)cc(F)c3nc(C(C)(C)O)n1c23.
What is the InChIKey of 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is PJQIPEXXEQWIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O4/c1-10-8-33-19-11(6-13(24)17-18(19)29(10)20(27-17)22(2,3)31)16-12(23)7-25-21(28-16)26-14-4-5-32-9-15(14)30/h6-7,10,14-15,30-31H,4-5,8-9H2,1-3H3,(H,25,26,28).
What are the key properties of 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol?
4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 477.92 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-[5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 170440661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).