3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

C27H25N5O4 — CID 69427605

IUPAC3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3ccnc4ccccc34)nc21
InChIInChI=1S/C27H25N5O4/c1-16(2)14-31-24-22(25(33)30(3)27(31)36)23(17-7-6-8-18(13-17)26(34)35)32(29-24)15-19-11-12-28-21-10-5-4-9-20(19)21/h4-13,16H,14-15H2,1-3H3,(H,34,35)
InChIKeyHEVSKQJEABGRDS-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.51
Rot. Bonds6

About 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (PubChem CID 69427605) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
PubChem CID69427605
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3ccnc4ccccc34)nc21
InChIInChI=1S/C27H25N5O4/c1-16(2)14-31-24-22(25(33)30(3)27(31)36)23(17-7-6-8-18(13-17)26(34)35)32(29-24)15-19-11-12-28-21-10-5-4-9-20(19)21/h4-13,16H,14-15H2,1-3H3,(H,34,35)
InChIKeyHEVSKQJEABGRDS-UHFFFAOYSA-N
XLogP3.51
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (CID 69427605) is 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3cccc(C(=O)O)c3)n(Cc3ccnc4ccccc34)nc21.
What is the InChIKey of 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is HEVSKQJEABGRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-16(2)14-31-24-22(25(33)30(3)27(31)36)23(17-7-6-8-18(13-17)26(34)35)32(29-24)15-19-11-12-28-21-10-5-4-9-20(19)21/h4-13,16H,14-15H2,1-3H3,(H,34,35).
What are the key properties of 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 483.53 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-7-(2-methylpropyl)-4,6-dioxo-2-(quinolin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 69427605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).