(3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

C24H26N6O3 — CID 146047797

IUPAC(3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCCOc1ccccc1[C@H]1NC[C@@H](O)c2nc3ccc(-c4cnc(C(C)(C)O)nc4)nn3c21
InChIInChI=1S/C24H26N6O3/c1-4-33-18-8-6-5-7-15(18)20-22-21(17(31)13-25-20)28-19-10-9-16(29-30(19)22)14-11-26-23(27-12-14)24(2,3)32/h5-12,17,20,25,31-32H,4,13H2,1-3H3/t17-,20-/m1/s1
InChIKeyWJODGJUUWCDMTE-YLJYHZDGSA-N
MW446.51 g/mol
LogP2.54
Rot. Bonds5

About (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

(3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 146047797) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

Molecular Properties

Compound Name(3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
PubChem CID146047797
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name(3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCCOc1ccccc1[C@H]1NC[C@@H](O)c2nc3ccc(-c4cnc(C(C)(C)O)nc4)nn3c21
InChIInChI=1S/C24H26N6O3/c1-4-33-18-8-6-5-7-15(18)20-22-21(17(31)13-25-20)28-19-10-9-16(29-30(19)22)14-11-26-23(27-12-14)24(2,3)32/h5-12,17,20,25,31-32H,4,13H2,1-3H3/t17-,20-/m1/s1
InChIKeyWJODGJUUWCDMTE-YLJYHZDGSA-N
XLogP2.54
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol with MolForge

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Related Compounds

(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-4-oxa-1,8,13-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 138673076
1-[4-[(3R,6S)-3-[2-(difluoromethoxy)phenyl]-6-hydroxy-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-12-yl]phenyl]propan-1-one
CID 146047802
(3R,6S)-3-[2-(difluoromethoxy)phenyl]-12-(4-methylsulfonylphenyl)-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
CID 146047811
2-[5-[(3R)-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
CID 122622513
(3S,5S)-3-[2-(difluoromethoxy)-6-fluorophenyl]-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-ol
CID 118153344
(2R)-2-(2-ethoxyphenyl)azetidine
CID 131015812
2-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 72949259
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711698
2-[5-(11-phenyl-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraen-7-yl)pyrimidin-2-yl]propan-2-ol
CID 122621989
3-ethoxy-2-ethyl-6-(4-fluorophenyl)pyridine
CID 175405459
2-(2-ethoxyphenyl)cyclopentan-1-ol
CID 62801074
2-(2-ethoxyphenyl)-5-methyl-1,3-thiazolidine
CID 66244736

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The IUPAC name of (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 146047797) is (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.
What is the SMILES notation for (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The canonical SMILES for (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is CCOc1ccccc1[C@H]1NC[C@@H](O)c2nc3ccc(-c4cnc(C(C)(C)O)nc4)nn3c21.
What is the InChIKey of (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The InChIKey is WJODGJUUWCDMTE-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-4-33-18-8-6-5-7-15(18)20-22-21(17(31)13-25-20)28-19-10-9-16(29-30(19)22)14-11-26-23(27-12-14)24(2,3)32/h5-12,17,20,25,31-32H,4,13H2,1-3H3/t17-,20-/m1/s1.
What are the key properties of (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
(3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol has a molecular weight of 446.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2-ethoxyphenyl)-12-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is sourced from PubChem (CID 146047797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).