2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

C31H27FN4O2 — CID 135285930

IUPAC2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cc3c(cc2F)nc2n3[C@H](c3ccccc3OCc3ccccc3)[C@H]3C[C@@H]23)cn1
InChIInChI=1S/C31H27FN4O2/c1-31(2,37)30-33-15-19(16-34-30)21-13-26-25(14-24(21)32)35-29-23-12-22(23)28(36(26)29)20-10-6-7-11-27(20)38-17-18-8-4-3-5-9-18/h3-11,13-16,22-23,28,37H,12,17H2,1-2H3/t22-,23+,28+/m0/s1
InChIKeyZEUSMNCNQXELPK-SXDGJLEOSA-N
MW506.58 g/mol
LogP6.15
Rot. Bonds6

About 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 135285930) has the molecular formula C31H27FN4O2 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
PubChem CID135285930
Molecular FormulaC31H27FN4O2
Molecular Weight506.58 g/mol
Exact Mass506.21
IUPAC Name2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
SMILESCC(C)(O)c1ncc(-c2cc3c(cc2F)nc2n3[C@H](c3ccccc3OCc3ccccc3)[C@H]3C[C@@H]23)cn1
InChIInChI=1S/C31H27FN4O2/c1-31(2,37)30-33-15-19(16-34-30)21-13-26-25(14-24(21)32)35-29-23-12-22(23)28(36(26)29)20-10-6-7-11-27(20)38-17-18-8-4-3-5-9-18/h3-11,13-16,22-23,28,37H,12,17H2,1-2H3/t22-,23+,28+/m0/s1
InChIKeyZEUSMNCNQXELPK-SXDGJLEOSA-N
XLogP6.15
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(3R,4S,6R)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol
CID 135285903
ethyl 2-[(1R,11R)-17-(difluoromethoxy)-6-fluoro-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]acetate
CID 121263715
2-[5-[3-[2-(difluoromethoxy)phenyl]-10-fluoro-5-methylsulfanyl-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
CID 118138936
(1R)-1-[2-(difluoromethoxy)phenyl]-7-fluoro-8-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]indazol-5-one
CID 122617883
(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 145054465
2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
CID 144859224
1-[(1R,11R)-17-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.7.1.02,10.03,8.013,18]nonadeca-3(8),4,6,9,13(18),14,16-heptaen-12-yl]ethanone
CID 121263767
2-[5-[3-chloro-7-fluoro-4-[[(1S,2R)-2-phenylcyclopropyl]amino]quinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530654
(3R)-10-fluoro-11-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-3-[2-(trifluoromethoxy)phenyl]-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-5-one
CID 118153476
(1R)-1-[2-(difluoromethoxy)phenyl]-3,6-difluoro-7-[2-(3-fluorooxetan-3-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156611
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 123243623
2-[(1R,11S,12R)-18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-13-thia-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-12-yl]propan-2-ol
CID 153284969

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol (CID 135285930) is 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2cc3c(cc2F)nc2n3[C@H](c3ccccc3OCc3ccccc3)[C@H]3C[C@@H]23)cn1.
What is the InChIKey of 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
The InChIKey is ZEUSMNCNQXELPK-SXDGJLEOSA-N. The full InChI is InChI=1S/C31H27FN4O2/c1-31(2,37)30-33-15-19(16-34-30)21-13-26-25(14-24(21)32)35-29-23-12-22(23)28(36(26)29)20-10-6-7-11-27(20)38-17-18-8-4-3-5-9-18/h3-11,13-16,22-23,28,37H,12,17H2,1-2H3/t22-,23+,28+/m0/s1.
What are the key properties of 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol?
2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 506.58 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S,4S,6R)-11-fluoro-3-(2-phenylmethoxyphenyl)-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 135285930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).