N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide

C27H21N7O4 — CID 136604432

IUPACN-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1
InChIInChI=1S/C27H21N7O4/c1-14-7-6-9-19(16(14)3)33-24-18(13-28-33)25(36)31-27(30-24)34-23(11-15(2)32-34)29-26(37)22-12-20(35)17-8-4-5-10-21(17)38-22/h4-13H,1-3H3,(H,29,37)(H,30,31,36)
InChIKeyFZGYADVTXMMBBJ-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.58
Rot. Bonds4

About N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide

N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide (PubChem CID 136604432) has the molecular formula C27H21N7O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide
PubChem CID136604432
Molecular FormulaC27H21N7O4
Molecular Weight507.51 g/mol
Exact Mass507.17
IUPAC NameN-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1
InChIInChI=1S/C27H21N7O4/c1-14-7-6-9-19(16(14)3)33-24-18(13-28-33)25(36)31-27(30-24)34-23(11-15(2)32-34)29-26(37)22-12-20(35)17-8-4-5-10-21(17)38-22/h4-13H,1-3H3,(H,29,37)(H,30,31,36)
InChIKeyFZGYADVTXMMBBJ-UHFFFAOYSA-N
XLogP3.58
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]naphthalene-1-carboxamide
CID 136604384
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-iodobenzamide
CID 136604366
3-bromo-N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604364
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-(dimethylsulfamoyl)benzamide
CID 136604408
5-bromo-N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]furan-2-carboxamide
CID 135880861
N-[5-methyl-2-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]naphthalene-1-carboxamide
CID 136603925
2-chloro-6-fluoro-N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630562
3-chloro-N-[2-[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136630610
N-[2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide
CID 18570217
N-[2-[1-(2-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
CID 136630558
N-[5-methyl-2-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrazol-3-yl]benzamide
CID 136604664
3-fluoro-N-[2-[1-(4-fluorophenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]benzamide
CID 136604251

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide (CID 136604432) is N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide is Cc1cc(NC(=O)c2cc(=O)c3ccccc3o2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1.
What is the InChIKey of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide?
The InChIKey is FZGYADVTXMMBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N7O4/c1-14-7-6-9-19(16(14)3)33-24-18(13-28-33)25(36)31-27(30-24)34-23(11-15(2)32-34)29-26(37)22-12-20(35)17-8-4-5-10-21(17)38-22/h4-13H,1-3H3,(H,29,37)(H,30,31,36).
What are the key properties of N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide?
N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide has a molecular weight of 507.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,3-dimethylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 136604432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).