9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

C23H28FN7O3 — CID 54686292

IUPAC9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C)CC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn(C)n1
InChIInChI=1S/C23H28FN7O3/c1-28(2)14-18-21-26-19(22(33)25-12-15-4-6-16(24)7-5-15)20(32)23(34)31(21)11-10-30(18)13-17-8-9-29(3)27-17/h4-9,18,32H,10-14H2,1-3H3,(H,25,33)
InChIKeyHDWQIKTUXOIEAA-UHFFFAOYSA-N
MW469.52 g/mol
LogP0.87
Rot. Bonds7

About 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide

9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (PubChem CID 54686292) has the molecular formula C23H28FN7O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
PubChem CID54686292
Molecular FormulaC23H28FN7O3
Molecular Weight469.52 g/mol
Exact Mass469.22
IUPAC Name9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide
SMILESCN(C)CC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn(C)n1
InChIInChI=1S/C23H28FN7O3/c1-28(2)14-18-21-26-19(22(33)25-12-15-4-6-16(24)7-5-15)20(32)23(34)31(21)11-10-30(18)13-17-8-9-29(3)27-17/h4-9,18,32H,10-14H2,1-3H3,(H,25,33)
InChIKeyHDWQIKTUXOIEAA-UHFFFAOYSA-N
XLogP0.87
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide with MolForge

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Related Compounds

CID 54682243
CID 54682243
CID 54709830
CID 54709830
CID 54737249
CID 54737249
CID 54686313
CID 54686313
CID 54686316
CID 54686316
CID 54686318
CID 54686318
CID 54686319
CID 54686319
CID 54698280
CID 54698280
CID 54698281
CID 54698281
CID 54698282
CID 54698282
CID 54698286
CID 54698286
CID 54698287
CID 54698287

Frequently Asked Questions

What is the IUPAC name of 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The IUPAC name of 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide (CID 54686292) is 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The canonical SMILES for 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is CN(C)CC1c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn(C)n1.
What is the InChIKey of 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
The InChIKey is HDWQIKTUXOIEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O3/c1-28(2)14-18-21-26-19(22(33)25-12-15-4-6-16(24)7-5-15)20(32)23(34)31(21)11-10-30(18)13-17-8-9-29(3)27-17/h4-9,18,32H,10-14H2,1-3H3,(H,25,33).
What are the key properties of 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide?
9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 0.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(dimethylamino)methyl]-N-[(4-fluorophenyl)methyl]-3-hydroxy-8-[(1-methylpyrazol-3-yl)methyl]-4-oxo-7,9-dihydro-6H-pyrazino[1,2-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 54686292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).