1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone

C31H32N6O5S — CID 71550829

IUPAC1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C31H32N6O5S/c1-21(38)35-12-14-36(15-13-35)31(39)24-7-5-6-23(16-24)29-26-17-22(8-9-27(26)33-20-34-29)25-18-28(30(42-2)32-19-25)43(40,41)37-10-3-4-11-37/h5-9,16-20H,3-4,10-15H2,1-2H3
InChIKeyYVELRPJPMOBNJA-UHFFFAOYSA-N
MW600.70 g/mol
LogP3.46
Rot. Bonds6

About 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone

1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone (PubChem CID 71550829) has the molecular formula C31H32N6O5S and a molecular weight of 600.70 g/mol. Its IUPAC name is 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
PubChem CID71550829
Molecular FormulaC31H32N6O5S
Molecular Weight600.70 g/mol
Exact Mass600.22
IUPAC Name1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
SMILESCOc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C31H32N6O5S/c1-21(38)35-12-14-36(15-13-35)31(39)24-7-5-6-23(16-24)29-26-17-22(8-9-27(26)33-20-34-29)25-18-28(30(42-2)32-19-25)43(40,41)37-10-3-4-11-37/h5-9,16-20H,3-4,10-15H2,1-2H3
InChIKeyYVELRPJPMOBNJA-UHFFFAOYSA-N
XLogP3.46
TPSA125.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.70
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
CID 163497559
methane;[3-[6-(2-methoxypyrimidin-5-yl)quinazolin-4-yl]phenyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 157494282
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
CID 123471694
2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile
CID 123570935
[3-(3-methoxypyrazin-2-yl)phenyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 118782256
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 78107764
(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone
CID 123637401
1-[4-(3-phenylbenzoyl)piperazin-1-yl]ethanone
CID 110755413
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 26870111
(2,2-dimethylmorpholin-4-yl)-[5-[6-(5-methylsulfonyl-3-pyridinyl)quinazolin-4-yl]-3-pyridinyl]methanone
CID 71548874
N-[5-[2-amino-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66806965
2-chloro-5-[3-(pyrrolidine-1-carbonyl)phenyl]pyridine-3-carboxylic acid
CID 53224480

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone (CID 71550829) is 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone is COc1ncc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCN(C(C)=O)CC5)c4)c3c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
The InChIKey is YVELRPJPMOBNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5S/c1-21(38)35-12-14-36(15-13-35)31(39)24-7-5-6-23(16-24)29-26-17-22(8-9-27(26)33-20-34-29)25-18-28(30(42-2)32-19-25)43(40,41)37-10-3-4-11-37/h5-9,16-20H,3-4,10-15H2,1-2H3.
What are the key properties of 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone?
1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 600.70 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71550829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).