5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide

C23H28N6O3 — CID 170981529

IUPAC5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@@H](C)C3)ccc2c1=O
InChIInChI=1S/C23H28N6O3/c1-4-28-22(31)18-7-5-16(11-20(18)26-23(28)32)14-27-9-10-29(15(2)13-27)17-6-8-19(25-12-17)21(30)24-3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,24,30)(H,26,32)/t15-/m0/s1
InChIKeyFMRFPEPLXOZKPJ-HNNXBMFYSA-N
MW436.52 g/mol
LogP1.17
Rot. Bonds5

About 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 170981529) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID170981529
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@@H](C)C3)ccc2c1=O
InChIInChI=1S/C23H28N6O3/c1-4-28-22(31)18-7-5-16(11-20(18)26-23(28)32)14-27-9-10-29(15(2)13-27)17-6-8-19(25-12-17)21(30)24-3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,24,30)(H,26,32)/t15-/m0/s1
InChIKeyFMRFPEPLXOZKPJ-HNNXBMFYSA-N
XLogP1.17
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[4.1.0]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 168900152
5-[(1S,4S)-5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methylpyridine-2-carboxamide
CID 170981512
5-[5-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N-methylpyridine-2-carboxamide
CID 170981744
5-[4-[(3-ethyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-3-fluoro-N-methylpyridine-2-carboxamide
CID 170981533
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3,3-dimethylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981022
5-[(2R)-4-[(8-fluoro-6-oxo-5H-benzo[c][1,5]naphthyridin-3-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 167179043
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)-methylamino]piperidin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981554
5-[4-[(3-cyclobutyl-2-oxo-4-sulfanylidene-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981564
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,4-dimethyl-1,3-thiazole-2-carboxamide
CID 168900088
5-[4-[(6-ethyl-5,7-dioxo-4H-[1,3]oxazolo[4,5-d]pyrimidin-2-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981145
5-[4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N,6-bis(trideuteriomethyl)pyridine-2-carboxamide
CID 168957380
5-[(2R)-4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-2-(hydroxymethyl)piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 167179049

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 170981529) is 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide is CCn1c(=O)[nH]c2cc(CN3CCN(c4ccc(C(=O)NC)nc4)[C@@H](C)C3)ccc2c1=O.
What is the InChIKey of 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is FMRFPEPLXOZKPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-4-28-22(31)18-7-5-16(11-20(18)26-23(28)32)14-27-9-10-29(15(2)13-27)17-6-8-19(25-12-17)21(30)24-3/h5-8,11-12,15H,4,9-10,13-14H2,1-3H3,(H,24,30)(H,26,32)/t15-/m0/s1.
What are the key properties of 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide?
5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(3-ethyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170981529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).