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

C24H29FN6O3 — CID 168900134

IUPAC5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCCn1c(=O)[nH]c2c(F)c(CN3CCN(c4ccc(C(=O)NC)nc4C)C(C)C3)ccc2c1=O
InChIInChI=1S/C24H29FN6O3/c1-5-30-23(33)17-7-6-16(20(25)21(17)28-24(30)34)13-29-10-11-31(14(2)12-29)19-9-8-18(22(32)26-4)27-15(19)3/h6-9,14H,5,10-13H2,1-4H3,(H,26,32)(H,28,34)
InChIKeyWBCWCIJBAOVBSJ-UHFFFAOYSA-N
MW468.53 g/mol
LogP1.62
Rot. Bonds5

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

5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (PubChem CID 168900134) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
PubChem CID168900134
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Name5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCCn1c(=O)[nH]c2c(F)c(CN3CCN(c4ccc(C(=O)NC)nc4C)C(C)C3)ccc2c1=O
InChIInChI=1S/C24H29FN6O3/c1-5-30-23(33)17-7-6-16(20(25)21(17)28-24(30)34)13-29-10-11-31(14(2)12-29)19-9-8-18(22(32)26-4)27-15(19)3/h6-9,14H,5,10-13H2,1-4H3,(H,26,32)(H,28,34)
InChIKeyWBCWCIJBAOVBSJ-UHFFFAOYSA-N
XLogP1.62
TPSA103.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The IUPAC name of 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) is 5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide is CCn1c(=O)[nH]c2c(F)c(CN3CCN(c4ccc(C(=O)NC)nc4C)C(C)C3)ccc2c1=O.
What is the InChIKey of 5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The InChIKey is WBCWCIJBAOVBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-5-30-23(33)17-7-6-16(20(25)21(17)28-24(30)34)13-29-10-11-31(14(2)12-29)19-9-8-18(22(32)26-4)27-15(19)3/h6-9,14H,5,10-13H2,1-4H3,(H,26,32)(H,28,34).
What are the key properties of 5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-ethyl-8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]-2-methylpiperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 168900134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).