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

C28H28F2N4O3S — CID 153284969

IUPAC2-[(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
SMILESCC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@@H]4[C@H](C(C)(C)O)Sc3cccc(OC(F)F)c32)cn1
InChIInChI=1S/C28H28F2N4O3S/c1-27(2,35)23-16-11-19(22-20(37-26(29)30)6-5-7-21(22)38-23)34-18-10-14(8-9-17(18)33-24(16)34)15-12-31-25(32-13-15)28(3,4)36/h5-10,12-13,16,19,23,26,35-36H,11H2,1-4H3/t16-,19-,23-/m1/s1
InChIKeyYTUOOIFOBGHGPG-ZDWFVDTJSA-N
MW538.62 g/mol
LogP5.64
Rot. Bonds5

About 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

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 (PubChem CID 153284969) has the molecular formula C28H28F2N4O3S and a molecular weight of 538.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID153284969
Molecular FormulaC28H28F2N4O3S
Molecular Weight538.62 g/mol
Exact Mass538.19
IUPAC Name2-[(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
SMILESCC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@@H]4[C@H](C(C)(C)O)Sc3cccc(OC(F)F)c32)cn1
InChIInChI=1S/C28H28F2N4O3S/c1-27(2,35)23-16-11-19(22-20(37-26(29)30)6-5-7-21(22)38-23)34-18-10-14(8-9-17(18)33-24(16)34)15-12-31-25(32-13-15)28(3,4)36/h5-10,12-13,16,19,23,26,35-36H,11H2,1-4H3/t16-,19-,23-/m1/s1
InChIKeyYTUOOIFOBGHGPG-ZDWFVDTJSA-N
XLogP5.64
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol;2-[5-[(1R,11R)-18-(difluoromethoxy)-13-(trifluoromethyl)-12-oxa-2,9-diazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 161248649
3-(difluoromethoxy)-2-[(1R,3R)-3-fluoro-7-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-1-yl]benzonitrile
CID 122632097
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
1-[(1R)-18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-12-yl]ethanone
CID 137482720
2-[5-[(1R,11R,13R)-18-(difluoromethoxy)-13-methyl-13-oxo-13λ6-thia-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,12,14,16,18-octaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 140960175
2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-ol
CID 151683934
(1R,3S)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-chloro-6-(difluoromethoxy)phenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-ol
CID 140815182
(1R,3R)-7-[2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]pyrimidin-5-yl]-1-[2-(difluoromethoxy)-6-methylsulfanylphenyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-amine
CID 140815158
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)-4-methylpyrimidin-5-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 121256542
tert-butyl-[2-[5-[(1R,11R,13S)-18-(difluoromethoxy)-13-(trifluoromethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]pyrimidin-2-yl]propan-2-yloxy]-dimethylsilane
CID 140815180
(1R,11R)-18-(difluoromethoxy)-5-[2-[1-(hydroxyamino)cyclobutyl]pyrimidin-5-yl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 178130185
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1ncc(-c2ccc3nc4n(c3c2)[C@@H]2C[C@@H]4[C@H](C(C)(C)O)Sc3cccc(OC(F)F)c32)cn1.
What is the InChIKey of 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?
The InChIKey is YTUOOIFOBGHGPG-ZDWFVDTJSA-N. The full InChI is InChI=1S/C28H28F2N4O3S/c1-27(2,35)23-16-11-19(22-20(37-26(29)30)6-5-7-21(22)38-23)34-18-10-14(8-9-17(18)33-24(16)34)15-12-31-25(32-13-15)28(3,4)36/h5-10,12-13,16,19,23,26,35-36H,11H2,1-4H3/t16-,19-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 538.62 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153284969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).