2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H36FN3O5 — CID 66693238

IUPAC2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3ccc(OCc4ccccc4)cc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H36FN3O5/c1-21-26-12-9-17-43-33(26)28(37)18-27(21)32-31(34(35(41)42)45-36(3,4)5)22(2)38-30-19-29(39-40(30)32)24-13-15-25(16-14-24)44-20-23-10-7-6-8-11-23/h6-8,10-11,13-16,18-19,34H,9,12,17,20H2,1-5H3,(H,41,42)
InChIKeyVUJTUGBREWQBNI-UHFFFAOYSA-N
MW609.70 g/mol
LogP7.66
Rot. Bonds8

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66693238) has the molecular formula C36H36FN3O5 and a molecular weight of 609.70 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66693238
Molecular FormulaC36H36FN3O5
Molecular Weight609.70 g/mol
Exact Mass609.26
IUPAC Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3ccc(OCc4ccccc4)cc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H36FN3O5/c1-21-26-12-9-17-43-33(26)28(37)18-27(21)32-31(34(35(41)42)45-36(3,4)5)22(2)38-30-19-29(39-40(30)32)24-13-15-25(16-14-24)44-20-23-10-7-6-8-11-23/h6-8,10-11,13-16,18-19,34H,9,12,17,20H2,1-5H3,(H,41,42)
InChIKeyVUJTUGBREWQBNI-UHFFFAOYSA-N
XLogP7.66
TPSA95.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66693238) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3ccc(OCc4ccccc4)cc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VUJTUGBREWQBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN3O5/c1-21-26-12-9-17-43-33(26)28(37)18-27(21)32-31(34(35(41)42)45-36(3,4)5)22(2)38-30-19-29(39-40(30)32)24-13-15-25(16-14-24)44-20-23-10-7-6-8-11-23/h6-8,10-11,13-16,18-19,34H,9,12,17,20H2,1-5H3,(H,41,42).
What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 609.70 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66693238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).