4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

C34H32FN7O5S — CID 57335760

IUPAC4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncc(S(C)(=O)=O)c5)cc4n3)cc2)cc1
InChIInChI=1S/C34H32FN7O5S/c1-41(2)33(43)22-6-10-25(11-7-22)38-34(44)37-24-8-4-21(5-9-24)31-39-30-18-27(23-16-26(20-36-19-23)48(3,45)46)29(35)17-28(30)32(40-31)42-12-14-47-15-13-42/h4-11,16-20H,12-15H2,1-3H3,(H2,37,38,44)
InChIKeyGYGZOZWTACQCDR-UHFFFAOYSA-N
MW669.74 g/mol
LogP5.08
Rot. Bonds7

About 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide

4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 57335760) has the molecular formula C34H32FN7O5S and a molecular weight of 669.74 g/mol. Its IUPAC name is 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
PubChem CID57335760
Molecular FormulaC34H32FN7O5S
Molecular Weight669.74 g/mol
Exact Mass669.22
IUPAC Name4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncc(S(C)(=O)=O)c5)cc4n3)cc2)cc1
InChIInChI=1S/C34H32FN7O5S/c1-41(2)33(43)22-6-10-25(11-7-22)38-34(44)37-24-8-4-21(5-9-24)31-39-30-18-27(23-16-26(20-36-19-23)48(3,45)46)29(35)17-28(30)32(40-31)42-12-14-47-15-13-42/h4-11,16-20H,12-15H2,1-3H3,(H2,37,38,44)
InChIKeyGYGZOZWTACQCDR-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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Launch Full Analysis

Related Compounds

(4-(8-(6-Methylpyridin-3-yl)quinazolin-2-ylamino)phenyl)(morpholino)methanone
CID 54585213
4-[(6-amino-1-methylquinazolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide;bis(4-methylbenzenesulfonate)
CID 90669915
US9315491, Mtr-0392
CID 67295446
US8653087, III-320
CID 68036076
US10030016, Example 8.7.12
CID 68161141
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-(4-Methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-[4-[[7-(trifluoromethyl)quinolin-4-yl]amino]phenyl]methanone
CID 20392869
[2-Fluoro-5-[[7-(4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 44183072
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide (CID 57335760) is 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(F)c(-c5cncc(S(C)(=O)=O)c5)cc4n3)cc2)cc1.
What is the InChIKey of 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is GYGZOZWTACQCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN7O5S/c1-41(2)33(43)22-6-10-25(11-7-22)38-34(44)37-24-8-4-21(5-9-24)31-39-30-18-27(23-16-26(20-36-19-23)48(3,45)46)29(35)17-28(30)32(40-31)42-12-14-47-15-13-42/h4-11,16-20H,12-15H2,1-3H3,(H2,37,38,44).
What are the key properties of 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide?
4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide 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 4-[[4-[6-fluoro-7-(5-methylsulfonyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 57335760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).