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

C38H35FN4O4 — CID 77179814

IUPAC2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3cccc(-c4cnc5ccccc5c4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H35FN4O4/c1-21-27-13-9-15-46-35(27)29(39)18-28(21)34-33(36(37(44)45)47-38(3,4)5)22(2)41-32-19-31(42-43(32)34)25-12-8-11-23(16-25)26-17-24-10-6-7-14-30(24)40-20-26/h6-8,10-12,14,16-20,36H,9,13,15H2,1-5H3,(H,44,45)
InChIKeyLQWIOMROMHQITN-UHFFFAOYSA-N
MW630.72 g/mol
LogP8.30
Rot. Bonds6

About 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-quinolin-3-ylphenyl)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-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 77179814) has the molecular formula C38H35FN4O4 and a molecular weight of 630.72 g/mol. Its IUPAC name is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-quinolin-3-ylphenyl)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-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID77179814
Molecular FormulaC38H35FN4O4
Molecular Weight630.72 g/mol
Exact Mass630.26
IUPAC Name2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3cccc(-c4cnc5ccccc5c4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H35FN4O4/c1-21-27-13-9-15-46-35(27)29(39)18-28(21)34-33(36(37(44)45)47-38(3,4)5)22(2)41-32-19-31(42-43(32)34)25-12-8-11-23(16-25)26-17-24-10-6-7-14-30(24)40-20-26/h6-8,10-12,14,16-20,36H,9,13,15H2,1-5H3,(H,44,45)
InChIKeyLQWIOMROMHQITN-UHFFFAOYSA-N
XLogP8.30
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-(3-quinolin-3-ylphenyl)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-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 77179814) is 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-quinolin-3-ylphenyl)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-(3-quinolin-3-ylphenyl)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-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3cccc(-c4cnc5ccccc5c4)c3)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-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LQWIOMROMHQITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN4O4/c1-21-27-13-9-15-46-35(27)29(39)18-28(21)34-33(36(37(44)45)47-38(3,4)5)22(2)41-32-19-31(42-43(32)34)25-12-8-11-23(16-25)26-17-24-10-6-7-14-30(24)40-20-26/h6-8,10-12,14,16-20,36H,9,13,15H2,1-5H3,(H,44,45).
What are the key properties of 2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-quinolin-3-ylphenyl)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-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 630.72 g/mol, XLogP of 8.30, 6 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-(3-quinolin-3-ylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 77179814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).