5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide

C23H27FN6O3 — CID 168900216

IUPAC5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)n(C)c(=O)[nH]c4c3F)C(C)C2)c(C)n1
InChIInChI=1S/C23H27FN6O3/c1-13-11-30(18-8-7-17(21(31)25-3)26-14(18)2)10-9-29(13)12-15-5-6-16-20(19(15)24)27-23(33)28(4)22(16)32/h5-8,13H,9-12H2,1-4H3,(H,25,31)(H,27,33)
InChIKeyUINMOHHKASDPCW-UHFFFAOYSA-N
MW454.51 g/mol
LogP1.14
Rot. Bonds4

About 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide

5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (PubChem CID 168900216) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
PubChem CID168900216
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)n(C)c(=O)[nH]c4c3F)C(C)C2)c(C)n1
InChIInChI=1S/C23H27FN6O3/c1-13-11-30(18-8-7-17(21(31)25-3)26-14(18)2)10-9-29(13)12-15-5-6-16-20(19(15)24)27-23(33)28(4)22(16)32/h5-8,13H,9-12H2,1-4H3,(H,25,31)(H,27,33)
InChIKeyUINMOHHKASDPCW-UHFFFAOYSA-N
XLogP1.14
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-[[3-(cyclopropylmethyl)-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 170981265
5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 168900134
5-[4-[(6-fluoro-2-methyl-4-oxo-3,5-dihydro-1H-pyrrolo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 172560072
6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981497
N-ethyl-5-[4-[(7-fluoro-5-oxo-6H-imidazo[1,2-c]quinazolin-8-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
CID 172560188
6-fluoro-5-[4-[(7-fluoro-5-oxo-6H-imidazo[1,2-c]quinazolin-8-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266040
6-fluoro-5-[4-[(6-fluoro-4-oxo-3,5-dihydro-1H-furo[3,4-c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 172560205
6-chloro-5-[4-[(5-fluoro-2-methyl-3-oxo-4H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 162524536
5-[4-[[5-(1,2-dihydroxyethyl)-3-methyl-2,4-dioxo-1H-quinazolin-7-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 168957283
6-fluoro-5-[4-[(6-fluoro-4-oxo-1,2,3,5-tetrahydrocyclopenta[c]quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 168982748
6-fluoro-5-[4-[(8-fluoro-3-methyl-2-oxo-1H-quinolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169110715
N-ethyl-5-[4-[(5-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-6-methylpyridine-2-carboxamide
CID 169102626

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (CID 168900216) is 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)n(C)c(=O)[nH]c4c3F)C(C)C2)c(C)n1.
What is the InChIKey of 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The InChIKey is UINMOHHKASDPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-13-11-30(18-8-7-17(21(31)25-3)26-14(18)2)10-9-29(13)12-15-5-6-16-20(19(15)24)27-23(33)28(4)22(16)32/h5-8,13H,9-12H2,1-4H3,(H,25,31)(H,27,33).
What are the key properties of 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(8-fluoro-3-methyl-2,4-dioxo-1H-quinazolin-7-yl)methyl]-3-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 168900216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).