2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid

C28H27N5O3 — CID 158554559

IUPAC2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3cnn(C)c3CC(=O)O)cc1)C(=O)C2
InChIInChI=1S/C28H27N5O3/c1-17(2)21-6-4-5-7-22(21)27-29-14-20-12-25(34)33(28(20)31-27)16-18-8-10-19(11-9-18)23-15-30-32(3)24(23)13-26(35)36/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,35,36)
InChIKeyUMKHBWPBAGGUPQ-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.38
Rot. Bonds7

About 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid

2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid (PubChem CID 158554559) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid
PubChem CID158554559
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid
SMILESCC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3cnn(C)c3CC(=O)O)cc1)C(=O)C2
InChIInChI=1S/C28H27N5O3/c1-17(2)21-6-4-5-7-22(21)27-29-14-20-12-25(34)33(28(20)31-27)16-18-8-10-19(11-9-18)23-15-30-32(3)24(23)13-26(35)36/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,35,36)
InChIKeyUMKHBWPBAGGUPQ-UHFFFAOYSA-N
XLogP4.38
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid (CID 158554559) is 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid is CC(C)c1ccccc1-c1ncc2c(n1)N(Cc1ccc(-c3cnn(C)c3CC(=O)O)cc1)C(=O)C2.
What is the InChIKey of 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid?
The InChIKey is UMKHBWPBAGGUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-17(2)21-6-4-5-7-22(21)27-29-14-20-12-25(34)33(28(20)31-27)16-18-8-10-19(11-9-18)23-15-30-32(3)24(23)13-26(35)36/h4-11,14-15,17H,12-13,16H2,1-3H3,(H,35,36).
What are the key properties of 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid?
2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid has a molecular weight of 481.56 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-4-[4-[[6-oxo-2-(2-propan-2-ylphenyl)-5H-pyrrolo[2,3-d]pyrimidin-7-yl]methyl]phenyl]pyrazol-5-yl]acetic acid is sourced from PubChem (CID 158554559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).