(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

C22H27ClFN5O4 — CID 175764506

IUPAC(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
SMILESCC1COc2c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc(F)c3c2N1[C@H](C(C)(C)O)N3
InChIInChI=1S/C22H27ClFN5O4/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/h6-7,10,14-15,20,27,30-31H,4-5,8-9H2,1-3H3,(H,25,26,28)/t10?,14-,15-,20-/m1/s1
InChIKeyQBNDNWQWEVNKOF-RBJUNMNWSA-N
MW479.94 g/mol
LogP2.61
Rot. Bonds4

About (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

(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 (PubChem CID 175764506) has the molecular formula C22H27ClFN5O4 and a molecular weight of 479.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID175764506
Molecular FormulaC22H27ClFN5O4
Molecular Weight479.94 g/mol
Exact Mass479.17
IUPAC Name(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
SMILESCC1COc2c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc(F)c3c2N1[C@H](C(C)(C)O)N3
InChIInChI=1S/C22H27ClFN5O4/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/h6-7,10,14-15,20,27,30-31H,4-5,8-9H2,1-3H3,(H,25,26,28)/t10?,14-,15-,20-/m1/s1
InChIKeyQBNDNWQWEVNKOF-RBJUNMNWSA-N
XLogP2.61
TPSA112.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 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
(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
(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828
(3S,4R)-4-[[5-chloro-4-(7-methyl-6-piperidin-4-ylpyrazolo[1,5-a]pyridin-3-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 171660640
(3S,4R)-4-[[5-chloro-4-(1-ethyl-9-fluoro-3,4-dihydro-2H-pyrimido[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 176882827
(3S,4S)-4-[[5-chloro-4-[6-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171659620
(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175991294
5-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-1-propan-2-yl-2H-pyridin-2-ol
CID 171660852
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
(3S,4R)-4-[[4-[4-[tert-butyl(dimethyl)silyl]oxy-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 171660238
12-(aminomethyl)-6-[5-fluoro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-2,11-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-10-one
CID 176910126
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1COc2c(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc(F)c3c2N1[C@H](C(C)(C)O)N3.
What is the InChIKey of (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?
The InChIKey is QBNDNWQWEVNKOF-RBJUNMNWSA-N. The full InChI is InChI=1S/C22H27ClFN5O4/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/h6-7,10,14-15,20,27,30-31H,4-5,8-9H2,1-3H3,(H,25,26,28)/t10?,14-,15-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.94 g/mol, XLogP of 2.61, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 175764506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).