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

C23H29ClFN5O3 — CID 170440169

IUPAC(3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol
SMILESC[C@@H]1CCc2c(C3=NC(N[C@@H]4CCOC[C@H]4O)=NCC3Cl)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C23H29ClFN5O3/c1-11-4-5-12-13(8-15(25)19-20(12)30(11)21(28-19)23(2,3)32)18-14(24)9-26-22(29-18)27-16-6-7-33-10-17(16)31/h8,11,14,16-17,31-32H,4-7,9-10H2,1-3H3,(H,26,27)/t11-,14?,16-,17-/m1/s1
InChIKeyIWKIUNGZIKIEBV-QOUVVJDDSA-N
MW477.97 g/mol
LogP2.42
Rot. Bonds3

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

(3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 170440169) has the molecular formula C23H29ClFN5O3 and a molecular weight of 477.97 g/mol. Its IUPAC name is (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol
PubChem CID170440169
Molecular FormulaC23H29ClFN5O3
Molecular Weight477.97 g/mol
Exact Mass477.19
IUPAC Name(3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol
SMILESC[C@@H]1CCc2c(C3=NC(N[C@@H]4CCOC[C@H]4O)=NCC3Cl)cc(F)c3nc(C(C)(C)O)n1c23
InChIInChI=1S/C23H29ClFN5O3/c1-11-4-5-12-13(8-15(25)19-20(12)30(11)21(28-19)23(2,3)32)18-14(24)9-26-22(29-18)27-16-6-7-33-10-17(16)31/h8,11,14,16-17,31-32H,4-7,9-10H2,1-3H3,(H,26,27)/t11-,14?,16-,17-/m1/s1
InChIKeyIWKIUNGZIKIEBV-QOUVVJDDSA-N
XLogP2.42
TPSA104.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-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-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]amino]oxan-3-ol
CID 175991384
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
(3S,4R)-4-[[5-fluoro-4-[8-fluoro-4-(2-hydroxypropan-2-yl)-2-methylquinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171486515
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
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
(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
(3S,4R)-4-[[5-fluoro-7-[(2R)-1,1,1-trifluoropropan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]oxan-3-ol
CID 169117997
(3S,4R)-4-[[5-chloro-4-[4-(2-hydroxypropan-2-yl)quinolin-6-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 175991294
(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,4R)-4-[[5-chloro-4-(7'-fluoro-2'-propan-2-ylspiro[cyclopentane-1,3'-indole]-5'-yl)pyrimidin-2-yl]amino]oxan-3-ol
CID 168948300

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol (CID 170440169) is (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol is C[C@@H]1CCc2c(C3=NC(N[C@@H]4CCOC[C@H]4O)=NCC3Cl)cc(F)c3nc(C(C)(C)O)n1c23.
What is the InChIKey of (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is IWKIUNGZIKIEBV-QOUVVJDDSA-N. The full InChI is InChI=1S/C23H29ClFN5O3/c1-11-4-5-12-13(8-15(25)19-20(12)30(11)21(28-19)23(2,3)32)18-14(24)9-26-22(29-18)27-16-6-7-33-10-17(16)31/h8,11,14,16-17,31-32H,4-7,9-10H2,1-3H3,(H,26,27)/t11-,14?,16-,17-/m1/s1.
What are the key properties of (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 477.97 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[5-chloro-6-[(11R)-5-fluoro-2-(2-hydroxypropan-2-yl)-11-methyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-7-yl]-4,5-dihydropyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 170440169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).