5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

C25H28FN5O5 — CID 135876129

IUPAC5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3ccc(F)c(OCCC4CN(C(C)=O)CCN4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H28FN5O5/c1-15(32)31-10-9-27-17(14-31)8-11-36-22-19(26)6-7-20-21(22)24(33)30-23(29-20)25(34)28-13-16-4-3-5-18(12-16)35-2/h3-7,12,17,27H,8-11,13-14H2,1-2H3,(H,28,34)(H,29,30,33)
InChIKeyPAEXTPMAKRIRLI-UHFFFAOYSA-N
MW497.53 g/mol
LogP1.59
Rot. Bonds8

About 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135876129) has the molecular formula C25H28FN5O5 and a molecular weight of 497.53 g/mol. Its IUPAC name is 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound Name5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135876129
Molecular FormulaC25H28FN5O5
Molecular Weight497.53 g/mol
Exact Mass497.21
IUPAC Name5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2nc3ccc(F)c(OCCC4CN(C(C)=O)CCN4)c3c(=O)[nH]2)c1
InChIInChI=1S/C25H28FN5O5/c1-15(32)31-10-9-27-17(14-31)8-11-36-22-19(26)6-7-20-21(22)24(33)30-23(29-20)25(34)28-13-16-4-3-5-18(12-16)35-2/h3-7,12,17,27H,8-11,13-14H2,1-2H3,(H,28,34)(H,29,30,33)
InChIKeyPAEXTPMAKRIRLI-UHFFFAOYSA-N
XLogP1.59
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-5-(2-phenylethoxy)-3H-quinazoline-2-carboxamide
CID 135995995
N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-(4-methylsulfonylpiperazin-2-yl)ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
CID 135876132
potassium;4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]benzoic acid;hydride
CID 173151383
2-[4-[[6-fluoro-2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]oxymethyl]phenyl]acetic acid
CID 135982278
6-fluoro-5-(2-fluoroethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 170902479
N-[(3-chlorophenyl)methyl]-6-fluoro-5-[2-[5-(hydroxymethyl)oxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
CID 135897742
N-[(3-chlorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
CID 135897768
6-fluoro-N-[(4-fluoro-3-methoxyphenyl)methyl]-5-[2-[5-(methylsulfonylmethyl)-1,4-dioxan-2-yl]ethoxy]-4-oxo-3H-quinazoline-2-carboxamide
CID 135897785
N-[(3-chloro-4-fluorophenyl)methyl]-5-[2-[5-(cyanomethyl)-1,4-dioxan-2-yl]ethoxy]-6-fluoro-4-oxo-3H-quinazoline-2-carboxamide
CID 135897766
5,6-dibromo-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59652349
ethyl 4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoate
CID 135982350
[5-[(3-methoxyphenyl)methylcarbamoyl]-3,11-dioxo-8,11λ6-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-11-ylidene]oxidanium
CID 143679433

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135876129) is 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is COc1cccc(CNC(=O)c2nc3ccc(F)c(OCCC4CN(C(C)=O)CCN4)c3c(=O)[nH]2)c1.
What is the InChIKey of 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is PAEXTPMAKRIRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O5/c1-15(32)31-10-9-27-17(14-31)8-11-36-22-19(26)6-7-20-21(22)24(33)30-23(29-20)25(34)28-13-16-4-3-5-18(12-16)35-2/h3-7,12,17,27H,8-11,13-14H2,1-2H3,(H,28,34)(H,29,30,33).
What are the key properties of 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide?
5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 497.53 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetylpiperazin-2-yl)ethoxy]-6-fluoro-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135876129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).