4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

C28H26N4O4 — CID 69427622

IUPAC4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccc(C(=O)O)cc3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C28H26N4O4/c1-17(2)15-31-25-23(26(33)30(3)28(31)36)24(19-11-13-20(14-12-19)27(34)35)32(29-25)16-21-9-6-8-18-7-4-5-10-22(18)21/h4-14,17H,15-16H2,1-3H3,(H,34,35)
InChIKeyPWYYCKXYEDIWNE-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.12
Rot. Bonds6

About 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid

4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (PubChem CID 69427622) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
PubChem CID69427622
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccc(C(=O)O)cc3)n(Cc3cccc4ccccc34)nc21
InChIInChI=1S/C28H26N4O4/c1-17(2)15-31-25-23(26(33)30(3)28(31)36)24(19-11-13-20(14-12-19)27(34)35)32(29-25)16-21-9-6-8-18-7-4-5-10-22(18)21/h4-14,17H,15-16H2,1-3H3,(H,34,35)
InChIKeyPWYYCKXYEDIWNE-UHFFFAOYSA-N
XLogP4.12
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[[(5R)-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pentan-3-yl]benzoic acid
CID 136071531
4-[[6-(3-Fluorophenyl)-3-(4-prop-2-enoylpiperazin-1-yl)indazol-2-yl]methyl]benzoic acid
CID 168269210
4-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
CID 134806485
3-[[2-methyl-3-(2-propan-2-ylphenyl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzoic acid
CID 134807346
5-Methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69426023
3-[7-[(3-Fluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
CID 69427541
3-(4-Fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69429982
3-[2-[(4-Fluoronaphthalen-1-yl)methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
CID 69430734
3-(3-Fluorophenyl)-5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69430882
3-[7-[(2,4-Difluorophenyl)methyl]-5-methyl-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
CID 69431758
5-Methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
CID 69431801
3-[2-[[2-(4-Fluorophenyl)phenyl]methyl]-5-methyl-7-(2-methylpropyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid
CID 69434017

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid (CID 69427622) is 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is CC(C)Cn1c(=O)n(C)c(=O)c2c(-c3ccc(C(=O)O)cc3)n(Cc3cccc4ccccc34)nc21.
What is the InChIKey of 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
The InChIKey is PWYYCKXYEDIWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-17(2)15-31-25-23(26(33)30(3)28(31)36)24(19-11-13-20(14-12-19)27(34)35)32(29-25)16-21-9-6-8-18-7-4-5-10-22(18)21/h4-14,17H,15-16H2,1-3H3,(H,34,35).
What are the key properties of 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid?
4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid has a molecular weight of 482.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-7-(2-methylpropyl)-2-(naphthalen-1-ylmethyl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 69427622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).