2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide

C34H32FN7O5S — CID 67516159

IUPAC2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cn2)cc1F
InChIInChI=1S/C34H32FN7O5S/c1-41(2)33(43)26-11-9-24(19-28(26)35)37-34(44)39-30-12-8-23(20-36-30)31-38-29-18-22(21-5-4-6-25(17-21)48(3,45)46)7-10-27(29)32(40-31)42-13-15-47-16-14-42/h4-12,17-20H,13-16H2,1-3H3,(H2,36,37,39,44)
InChIKeyURKRZCLZLLIOCB-UHFFFAOYSA-N
MW669.74 g/mol
LogP5.08
Rot. Bonds7

About 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide

2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide (PubChem CID 67516159) has the molecular formula C34H32FN7O5S and a molecular weight of 669.74 g/mol. Its IUPAC name is 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
PubChem CID67516159
Molecular FormulaC34H32FN7O5S
Molecular Weight669.74 g/mol
Exact Mass669.22
IUPAC Name2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cn2)cc1F
InChIInChI=1S/C34H32FN7O5S/c1-41(2)33(43)26-11-9-24(19-28(26)35)37-34(44)39-30-12-8-23(20-36-30)31-38-29-18-22(21-5-4-6-25(17-21)48(3,45)46)7-10-27(29)32(40-31)42-13-15-47-16-14-42/h4-12,17-20H,13-16H2,1-3H3,(H2,36,37,39,44)
InChIKeyURKRZCLZLLIOCB-UHFFFAOYSA-N
XLogP5.08
TPSA146.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.74
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]-3-methylsulfonylbenzamide
CID 86295454
US9315491, Mtr-0392
CID 67295446
N-[4-(2,4-diamino-1-methylpyrimidin-1-ium-5-yl)phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;bis(4-methylbenzenesulfonate)
CID 90669897
4-((7-Methyl-3-(morpholine-4-carbonyl)-1,8-naphthyridin-4-yl)amino)benzenesulfonamide
CID 49660509
[4-(4-Methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 20392869
4-[[4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57333969
1-[4-[4-(Dimethylamino)piperidine-1-carbonyl]phenyl]-3-[5-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]urea
CID 57334126
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334128
4-[[2-fluoro-4-[7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334274
4-[[2-fluoro-4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334724
4-[[4-[6-fluoro-7-(2-fluoro-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334726
4-[[2-fluoro-4-(6-fluoro-4-morpholin-4-yl-7-pyrimidin-5-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 57334727

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The IUPAC name of 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide (CID 67516159) is 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide.
What is the SMILES notation for 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The canonical SMILES for 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cn2)cc1F.
What is the InChIKey of 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The InChIKey is URKRZCLZLLIOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O5S/c1-41(2)33(43)26-11-9-24(19-28(26)35)37-34(44)39-30-12-8-23(20-36-30)31-38-29-18-22(21-5-4-6-25(17-21)48(3,45)46)7-10-27(29)32(40-31)42-13-15-47-16-14-42/h4-12,17-20H,13-16H2,1-3H3,(H2,36,37,39,44).
What are the key properties of 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide has a molecular weight of 669.74 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N,N-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide is sourced from PubChem (CID 67516159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).