methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol

C35H36FN3O6 — CID 144908232

IUPACmethyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol
SMILESCC(C)(C)O.COC(=O)Cc1c(C)nc2cc(-c3cccc(-c4ccc(F)cc4O)c3)nn2c1-c1ccc2c(c1)C(O)CCO2
InChIInChI=1S/C31H26FN3O5.C4H10O/c1-17-23(15-30(38)39-2)31(20-6-9-28-24(13-20)26(36)10-11-40-28)35-29(33-17)16-25(34-35)19-5-3-4-18(12-19)22-8-7-21(32)14-27(22)37;1-4(2,3)5/h3-9,12-14,16,26,36-37H,10-11,15H2,1-2H3;5H,1-3H3
InChIKeyPUOUGAFLKSNEEQ-UHFFFAOYSA-N
MW613.69 g/mol
LogP6.19
Rot. Bonds5

About methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol

methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol (PubChem CID 144908232) has the molecular formula C35H36FN3O6 and a molecular weight of 613.69 g/mol. Its IUPAC name is methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol.

Molecular Properties

Compound Namemethyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol
PubChem CID144908232
Molecular FormulaC35H36FN3O6
Molecular Weight613.69 g/mol
Exact Mass613.26
IUPAC Namemethyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol
SMILESCC(C)(C)O.COC(=O)Cc1c(C)nc2cc(-c3cccc(-c4ccc(F)cc4O)c3)nn2c1-c1ccc2c(c1)C(O)CCO2
InChIInChI=1S/C31H26FN3O5.C4H10O/c1-17-23(15-30(38)39-2)31(20-6-9-28-24(13-20)26(36)10-11-40-28)35-29(33-17)16-25(34-35)19-5-3-4-18(12-19)22-8-7-21(32)14-27(22)37;1-4(2,3)5/h3-9,12-14,16,26,36-37H,10-11,15H2,1-2H3;5H,1-3H3
InChIKeyPUOUGAFLKSNEEQ-UHFFFAOYSA-N
XLogP6.19
TPSA126.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.69
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol with MolForge

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Related Compounds

methyl 2-[2-(3-bromophenyl)-5-methyl-7-(4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl)pyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 144574392
ethyl 2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetate
CID 144908221
2-(26-fluoro-7,13-dimethyl-15,23-dioxa-3,4,6,35-tetrazaheptacyclo[28.3.1.12,5.110,14.117,21.04,9.024,29]heptatriaconta-1(33),2,5(37),6,8,10(36),11,13,17(35),18,20,24(29),25,27,30(34),31-hexadecaen-8-yl)acetic acid
CID 144908226
2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaheptacyclo[28.2.2.16,9.110,14.123,27.02,7.015,20]heptatriaconta-1(32),2,4,6(37),8,10,12,14(36),15(20),16,18,23,25,27(35),30,33-hexadecaen-3-yl)acetic acid
CID 144908213
(2S)-2-(25-fluoro-7,13-dimethyl-15,22-dioxa-3,4,6-triazahexacyclo[27.3.1.12,5.110,14.04,9.023,28]pentatriaconta-1(32),2,5(35),6,8,10(34),11,13,23(28),24,26,29(33),30-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118336145
ethyl (2S)-2-(24-fluoro-7,13-dimethyl-15,18,21-trioxa-3,4,6-triazahexacyclo[26.3.1.12,5.110,14.04,9.022,27]tetratriaconta-1(31),2,5(34),6,8,10(33),11,13,22(27),23,25,28(32),29-tridecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126633266
methyl 2-[7-chloro-2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123347957
ethyl 2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123464869
2-(23-fluoro-7,13-dimethyl-15,20-dioxa-3,4,6-triazahexacyclo[25.3.1.12,5.110,14.04,9.021,26]tritriaconta-1(30),2,5(33),6,8,10(32),11,13,17,21(26),22,24,27(31),28-tetradecaen-8-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123410672
methyl (2S)-2-(18-fluoro-4-methyl-21,29-dioxa-5,7,8-triazaoctacyclo[28.6.2.16,9.110,14.123,27.02,7.015,20.031,36]hentetraconta-1(37),2,4,6(41),8,10,12,14(40),15(20),16,18,23,25,27(39),30(38),31,33,35-octadecaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118336292
methyl (2S)-2-[2-[3-(4-fluoro-2-methoxyphenyl)phenyl]-7-(4-methoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 126633254
methyl 2-[2-[3-(2-hydroxyphenyl)phenyl]-5-methyl-7-[2-(2-methylbutan-2-yl)-4-prop-2-enyl-3,4-dihydro-2H-chromen-6-yl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 123396414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol?
The IUPAC name of methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol (CID 144908232) is methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol.
What is the SMILES notation for methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol?
The canonical SMILES for methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol is CC(C)(C)O.COC(=O)Cc1c(C)nc2cc(-c3cccc(-c4ccc(F)cc4O)c3)nn2c1-c1ccc2c(c1)C(O)CCO2.
What is the InChIKey of methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol?
The InChIKey is PUOUGAFLKSNEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O5.C4H10O/c1-17-23(15-30(38)39-2)31(20-6-9-28-24(13-20)26(36)10-11-40-28)35-29(33-17)16-25(34-35)19-5-3-4-18(12-19)22-8-7-21(32)14-27(22)37;1-4(2,3)5/h3-9,12-14,16,26,36-37H,10-11,15H2,1-2H3;5H,1-3H3.
What are the key properties of methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol?
methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol has a molecular weight of 613.69 g/mol, XLogP of 6.19, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-(4-fluoro-2-hydroxyphenyl)phenyl]-7-(4-hydroxy-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]acetate;2-methylpropan-2-ol is sourced from PubChem (CID 144908232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).