2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol

C17H17ClFN5O2 — CID 170440350

IUPAC2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol
SMILESC[C@@H]1COc2c(-c3nc(N)ncc3Cl)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C17H17ClFN5O2/c1-7-6-26-14-8(11-9(18)5-21-16(20)23-11)4-10(19)12-13(14)24(7)15(22-12)17(2,3)25/h4-5,7,25H,6H2,1-3H3,(H2,20,21,23)/t7-/m1/s1
InChIKeyZPIXGFSMSBGIIY-SSDOTTSWSA-N
MW377.81 g/mol
LogP3.05
Rot. Bonds2

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

2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol (PubChem CID 170440350) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol
PubChem CID170440350
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC Name2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol
SMILESC[C@@H]1COc2c(-c3nc(N)ncc3Cl)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C17H17ClFN5O2/c1-7-6-26-14-8(11-9(18)5-21-16(20)23-11)4-10(19)12-13(14)24(7)15(22-12)17(2,3)25/h4-5,7,25H,6H2,1-3H3,(H2,20,21,23)/t7-/m1/s1
InChIKeyZPIXGFSMSBGIIY-SSDOTTSWSA-N
XLogP3.05
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
2-(7-bromo-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl)propan-2-ol;ethane
CID 176685608
4-[[5-fluoro-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]-1-methylsulfonylpiperidin-3-ol
CID 167226278
(3S,4R)-4-[[5-fluoro-4-[(11S)-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]-6-methylpyrimidin-2-yl]amino]oxan-3-ol
CID 170440104
2-[9-(2,5-dichloropyrimidin-4-yl)-11-fluoro-5-methyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-3-yl]propan-2-ol
CID 175434602
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol
CID 171661054
2-[6-(2-amino-5-chloropyrimidin-4-yl)-8-fluorocinnolin-3-yl]propan-2-ol
CID 176685568
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile
CID 171659569
(3S,4R)-4-[[5-chloro-4-[(2R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-7-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175764506
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-chloro-8-fluoroquinolin-3-yl]propan-2-ol;oxepan-3-ol
CID 176685721
9-(2-chloro-5-fluoropyrimidin-4-yl)-11-fluoro-3,5-dimethyl-7-oxa-2,3-diazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraene
CID 175468212
(3R,4R)-4-[[5-fluoro-4-[(11S)-5-fluoro-2,11-dimethyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 167226237

Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol?
The IUPAC name of 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol (CID 170440350) is 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol.
What is the SMILES notation for 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol?
The canonical SMILES for 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol is C[C@@H]1COc2c(-c3nc(N)ncc3Cl)cc(F)c3nc(C(C)(C)O)n1c23.
What is the InChIKey of 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol?
The InChIKey is ZPIXGFSMSBGIIY-SSDOTTSWSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c1-7-6-26-14-8(11-9(18)5-21-16(20)23-11)4-10(19)12-13(14)24(7)15(22-12)17(2,3)25/h4-5,7,25H,6H2,1-3H3,(H2,20,21,23)/t7-/m1/s1.
What are the key properties of 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol?
2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol has a molecular weight of 377.81 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-7-(2-amino-5-chloropyrimidin-4-yl)-5-fluoro-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]propan-2-ol is sourced from PubChem (CID 170440350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).