N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide

C25H26N4O4 — CID 92706515

IUPACN-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
SMILESO=C(NC[C@H]1COCCO1)c1ccc(CN2C(=O)CCn3nc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C25H26N4O4/c30-24-10-11-29-23(14-22(27-29)19-4-2-1-3-5-19)28(24)16-18-6-8-20(9-7-18)25(31)26-15-21-17-32-12-13-33-21/h1-9,14,21H,10-13,15-17H2,(H,26,31)/t21-/m0/s1
InChIKeyPCYDTJGDJPIRPX-NRFANRHFSA-N
MW446.51 g/mol
LogP2.63
Rot. Bonds6

About N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide

N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide (PubChem CID 92706515) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
PubChem CID92706515
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC NameN-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
SMILESO=C(NC[C@H]1COCCO1)c1ccc(CN2C(=O)CCn3nc(-c4ccccc4)cc32)cc1
InChIInChI=1S/C25H26N4O4/c30-24-10-11-29-23(14-22(27-29)19-4-2-1-3-5-19)28(24)16-18-6-8-20(9-7-18)25(31)26-15-21-17-32-12-13-33-21/h1-9,14,21H,10-13,15-17H2,(H,26,31)/t21-/m0/s1
InChIKeyPCYDTJGDJPIRPX-NRFANRHFSA-N
XLogP2.63
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920152
N-[[(2R)-oxolan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 92745318
N-[(4-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920139
N-[(2-chlorophenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920134
N-[2-(furan-2-yl)ethyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920161
N-[(3-methylphenyl)methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 20920142
N-(oxolan-2-ylmethyl)-2-(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)acetamide
CID 46282340
N-(3,4-dimethoxyphenyl)-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide
CID 46279477
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-cyclohexylbenzamide
CID 53003716
4-[[2-(4-chlorophenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 53003719
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-(1-phenylethyl)benzamide
CID 53049907
4-[[2-(4-methoxyphenyl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 95063423

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The IUPAC name of N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide (CID 92706515) is N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide.
What is the SMILES notation for N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The canonical SMILES for N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide is O=C(NC[C@H]1COCCO1)c1ccc(CN2C(=O)CCn3nc(-c4ccccc4)cc32)cc1.
What is the InChIKey of N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
The InChIKey is PCYDTJGDJPIRPX-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-24-10-11-29-23(14-22(27-29)19-4-2-1-3-5-19)28(24)16-18-6-8-20(9-7-18)25(31)26-15-21-17-32-12-13-33-21/h1-9,14,21H,10-13,15-17H2,(H,26,31)/t21-/m0/s1.
What are the key properties of N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide?
N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide has a molecular weight of 446.51 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-[(5-oxo-2-phenyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)methyl]benzamide is sourced from PubChem (CID 92706515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).