methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate

C26H23N5O3 — CID 58008681

IUPACmethyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(CC2=Cc3cccc(C)c3C(=O)C2c2ccccc2C)c2ncnc(N)c12
InChIInChI=1S/C26H23N5O3/c1-14-7-4-5-10-18(14)20-17(11-16-9-6-8-15(2)19(16)23(20)32)12-31-25-21(24(27)28-13-29-25)22(30-31)26(33)34-3/h4-11,13,20H,12H2,1-3H3,(H2,27,28,29)
InChIKeyIVVBDKYZBYDTQR-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.88
Rot. Bonds4

About methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate

methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate (PubChem CID 58008681) has the molecular formula C26H23N5O3 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate
PubChem CID58008681
Molecular FormulaC26H23N5O3
Molecular Weight453.50 g/mol
Exact Mass453.18
IUPAC Namemethyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate
SMILESCOC(=O)c1nn(CC2=Cc3cccc(C)c3C(=O)C2c2ccccc2C)c2ncnc(N)c12
InChIInChI=1S/C26H23N5O3/c1-14-7-4-5-10-18(14)20-17(11-16-9-6-8-15(2)19(16)23(20)32)12-31-25-21(24(27)28-13-29-25)22(30-31)26(33)34-3/h4-11,13,20H,12H2,1-3H3,(H2,27,28,29)
InChIKeyIVVBDKYZBYDTQR-UHFFFAOYSA-N
XLogP3.88
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate (CID 58008681) is methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate is COC(=O)c1nn(CC2=Cc3cccc(C)c3C(=O)C2c2ccccc2C)c2ncnc(N)c12.
What is the InChIKey of methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate?
The InChIKey is IVVBDKYZBYDTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3/c1-14-7-4-5-10-18(14)20-17(11-16-9-6-8-15(2)19(16)23(20)32)12-31-25-21(24(27)28-13-29-25)22(30-31)26(33)34-3/h4-11,13,20H,12H2,1-3H3,(H2,27,28,29).
What are the key properties of methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate?
methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 58008681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).