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

C34H33N7O5S — CID 67514313

IUPAC2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
SMILESCc1c(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cn2)ccc(C(N)=O)c1C
InChIInChI=1S/C34H33N7O5S/c1-20-21(2)28(11-10-26(20)31(35)42)38-34(43)39-30-12-8-24(19-36-30)32-37-29-18-23(22-5-4-6-25(17-22)47(3,44)45)7-9-27(29)33(40-32)41-13-15-46-16-14-41/h4-12,17-19H,13-16H2,1-3H3,(H2,35,42)(H2,36,38,39,43)
InChIKeyZWHYTUMPYIGLBR-UHFFFAOYSA-N
MW651.75 g/mol
LogP4.96
Rot. Bonds7

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

2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide (PubChem CID 67514313) has the molecular formula C34H33N7O5S and a molecular weight of 651.75 g/mol. Its IUPAC name is 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
PubChem CID67514313
Molecular FormulaC34H33N7O5S
Molecular Weight651.75 g/mol
Exact Mass651.23
IUPAC Name2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
SMILESCc1c(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cn2)ccc(C(N)=O)c1C
InChIInChI=1S/C34H33N7O5S/c1-20-21(2)28(11-10-26(20)31(35)42)38-34(43)39-30-12-8-24(19-36-30)32-37-29-18-23(22-5-4-6-25(17-22)47(3,44)45)7-9-27(29)33(40-32)41-13-15-46-16-14-41/h4-12,17-19H,13-16H2,1-3H3,(H2,35,42)(H2,36,38,39,43)
InChIKeyZWHYTUMPYIGLBR-UHFFFAOYSA-N
XLogP4.96
TPSA169.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.75
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]pyridin-2-amine
CID 67514428
N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyridin-2-amine
CID 59829270
4-[[5-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]-N-methylbenzamide
CID 68915299
N-methyl-5-[7-methyl-6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 59829337
N,N-dimethyl-4-[[5-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide
CID 57335758
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-phenylurea
CID 89181939
N-[4-[[4-[7-(2-methoxypyrimidin-5-yl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]phenyl]acetamide
CID 67516188
1-[5-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-ethylurea
CID 89181872
N-[4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]acetamide
CID 67515024
N-methyl-5-[6-(3-methylsulfonylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 59829279
4-[[2-fluoro-4-(4-morpholin-4-yl-7-pyridin-3-ylquinazolin-2-yl)phenyl]carbamoylamino]-N,N-dimethylbenzamide
CID 67515681
N,N-dimethyl-4-[[4-[7-(2-methyl-3-pyridinyl)-4-morpholin-4-ylquinazolin-2-yl]phenyl]carbamoylamino]benzamide
CID 67515760

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The IUPAC name of 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide (CID 67514313) is 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide.
What is the SMILES notation for 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The canonical SMILES for 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide is Cc1c(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ccc(-c5cccc(S(C)(=O)=O)c5)cc4n3)cn2)ccc(C(N)=O)c1C.
What is the InChIKey of 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
The InChIKey is ZWHYTUMPYIGLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O5S/c1-20-21(2)28(11-10-26(20)31(35)42)38-34(43)39-30-12-8-24(19-36-30)32-37-29-18-23(22-5-4-6-25(17-22)47(3,44)45)7-9-27(29)33(40-32)41-13-15-46-16-14-41/h4-12,17-19H,13-16H2,1-3H3,(H2,35,42)(H2,36,38,39,43).
What are the key properties of 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide?
2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide has a molecular weight of 651.75 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[[5-[7-(3-methylsulfonylphenyl)-4-morpholin-4-ylquinazolin-2-yl]-2-pyridinyl]carbamoylamino]benzamide is sourced from PubChem (CID 67514313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).