5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C25H29N5O3 — CID 69427817

IUPAC5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESC=CCOc1ccccc1Cn1nc2c(c1-c1cccn1C)c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C25H29N5O3/c1-6-14-33-20-12-8-7-10-18(20)16-30-22(19-11-9-13-27(19)4)21-23(26-30)29(15-17(2)3)25(32)28(5)24(21)31/h6-13,17H,1,14-16H2,2-5H3
InChIKeyIJKBLCRDVJWTKA-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.17
Rot. Bonds8

About 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 69427817) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID69427817
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESC=CCOc1ccccc1Cn1nc2c(c1-c1cccn1C)c(=O)n(C)c(=O)n2CC(C)C
InChIInChI=1S/C25H29N5O3/c1-6-14-33-20-12-8-7-10-18(20)16-30-22(19-11-9-13-27(19)4)21-23(26-30)29(15-17(2)3)25(32)28(5)24(21)31/h6-13,17H,1,14-16H2,2-5H3
InChIKeyIJKBLCRDVJWTKA-UHFFFAOYSA-N
XLogP3.17
TPSA75.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 69427817) is 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is C=CCOc1ccccc1Cn1nc2c(c1-c1cccn1C)c(=O)n(C)c(=O)n2CC(C)C.
What is the InChIKey of 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is IJKBLCRDVJWTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-6-14-33-20-12-8-7-10-18(20)16-30-22(19-11-9-13-27(19)4)21-23(26-30)29(15-17(2)3)25(32)28(5)24(21)31/h6-13,17H,1,14-16H2,2-5H3.
What are the key properties of 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 447.54 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-(2-methylpropyl)-3-(1-methylpyrrol-2-yl)-2-[(2-prop-2-enoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 69427817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).