2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide

C35H38F2N6O — CID 73055986

IUPAC2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3cccc(F)c3)N2c2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C35H38F2N6O/c1-40(2)14-15-41-16-18-42(19-17-41)35-39-32-9-4-3-8-31(32)33(23-34(44)38-24-25-6-5-7-28(36)20-25)43(35)30-13-11-26-21-29(37)12-10-27(26)22-30/h3-13,20-22,33H,14-19,23-24H2,1-2H3,(H,38,44)
InChIKeyDOAAWMTWVPEHLL-UHFFFAOYSA-N
MW596.73 g/mol
LogP5.55
Rot. Bonds8

About 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide

2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide (PubChem CID 73055986) has the molecular formula C35H38F2N6O and a molecular weight of 596.73 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide
PubChem CID73055986
Molecular FormulaC35H38F2N6O
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC Name2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide
SMILESCN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3cccc(F)c3)N2c2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C35H38F2N6O/c1-40(2)14-15-41-16-18-42(19-17-41)35-39-32-9-4-3-8-31(32)33(23-34(44)38-24-25-6-5-7-28(36)20-25)43(35)30-13-11-26-21-29(37)12-10-27(26)22-30/h3-13,20-22,33H,14-19,23-24H2,1-2H3,(H,38,44)
InChIKeyDOAAWMTWVPEHLL-UHFFFAOYSA-N
XLogP5.55
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
CID 90669930
N-benzyl-2-[2-[5-(dimethylamino)pentyl-methylamino]-3-(4-phenylphenyl)-4H-quinazolin-4-yl]acetamide;molecular hydrogen
CID 142385610
N-[(3-fluorophenyl)methyl]-2-[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-3-yl]acetamide
CID 91917412
N-[(3-fluorophenyl)methyl]-2-[(1S)-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076157
N-[2-(dimethylamino)ethyl]-2-[(2S)-1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95725614
N-[(3-fluorophenyl)methyl]-4-[4-(4-methoxyphenyl)piperazin-1-yl]phthalazine-1-carboxamide
CID 42690905
N-[(3-fluorophenyl)methyl]-2-[(1R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetamide
CID 93076203
N-[(3-fluorophenyl)methyl]-N'-[(3R)-1-methyl-2-oxo-3H-indol-3-yl]oxamide
CID 51971306
N-[(3-fluorophenyl)methyl]-2-piperidin-3-ylacetamide
CID 55105179
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 113073822
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 45185305

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide (CID 73055986) is 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide is CN(C)CCN1CCN(C2=Nc3ccccc3C(CC(=O)NCc3cccc(F)c3)N2c2ccc3cc(F)ccc3c2)CC1.
What is the InChIKey of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide?
The InChIKey is DOAAWMTWVPEHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N6O/c1-40(2)14-15-41-16-18-42(19-17-41)35-39-32-9-4-3-8-31(32)33(23-34(44)38-24-25-6-5-7-28(36)20-25)43(35)30-13-11-26-21-29(37)12-10-27(26)22-30/h3-13,20-22,33H,14-19,23-24H2,1-2H3,(H,38,44).
What are the key properties of 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide?
2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide has a molecular weight of 596.73 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(6-fluoronaphthalen-2-yl)-4H-quinazolin-4-yl]-N-[(3-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 73055986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).