N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide

C27H27N7O3 — CID 74415534

IUPACN-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
SMILESCc1cc(NC(=O)COc2ccc3ccccc3c2)n(C2NC(=O)C3CNN(c4ccccc4)C3N2)n1
InChIInChI=1S/C27H27N7O3/c1-17-13-23(29-24(35)16-37-21-12-11-18-7-5-6-8-19(18)14-21)34(32-17)27-30-25-22(26(36)31-27)15-28-33(25)20-9-3-2-4-10-20/h2-14,22,25,27-28,30H,15-16H2,1H3,(H,29,35)(H,31,36)
InChIKeyBEHHUMMBKLQEPB-UHFFFAOYSA-N
MW497.56 g/mol
LogP2.50
Rot. Bonds6

About N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide

N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide (PubChem CID 74415534) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide.

Molecular Properties

Compound NameN-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
PubChem CID74415534
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC NameN-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
SMILESCc1cc(NC(=O)COc2ccc3ccccc3c2)n(C2NC(=O)C3CNN(c4ccccc4)C3N2)n1
InChIInChI=1S/C27H27N7O3/c1-17-13-23(29-24(35)16-37-21-12-11-18-7-5-6-8-19(18)14-21)34(32-17)27-30-25-22(26(36)31-27)15-28-33(25)20-9-3-2-4-10-20/h2-14,22,25,27-28,30H,15-16H2,1H3,(H,29,35)(H,31,36)
InChIKeyBEHHUMMBKLQEPB-UHFFFAOYSA-N
XLogP2.50
TPSA112.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide with MolForge

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Related Compounds

N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-phenoxyacetamide
CID 74526032
N-[2-[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 74532959
N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 74415579
N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 74533142
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]cyclopentanecarboxamide
CID 74415522
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
CID 74415555
N-[5-methyl-2-[1-(4-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]cyclopentanecarboxamide
CID 74526023
N-[2-[1-(4-fluorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]cyclopentanecarboxamide
CID 74415562
N-[2-[1-(4-chlorophenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-propylpentanamide
CID 74536241
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 35534820
2-chloro-N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-6-fluorobenzamide
CID 74533149
N-[3-cyclopropyl-1-(4-oxo-1,2,3,4a,5,6,7,7a-octahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-5-yl]-2-phenoxyacetamide
CID 74801940

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide (CID 74415534) is N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide is Cc1cc(NC(=O)COc2ccc3ccccc3c2)n(C2NC(=O)C3CNN(c4ccccc4)C3N2)n1.
What is the InChIKey of N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide?
The InChIKey is BEHHUMMBKLQEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-17-13-23(29-24(35)16-37-21-12-11-18-7-5-6-8-19(18)14-21)34(32-17)27-30-25-22(26(36)31-27)15-28-33(25)20-9-3-2-4-10-20/h2-14,22,25,27-28,30H,15-16H2,1H3,(H,29,35)(H,31,36).
What are the key properties of N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide?
N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide has a molecular weight of 497.56 g/mol, XLogP of 2.50, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-2-(4-oxo-1-phenyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl)pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 74415534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).