1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

C30H35ClN6O3S — CID 157377294

IUPAC1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1cc(-c2ncc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H35ClN6O3S/c1-5-19-14-20(15-21-16-33-30(36-27(19)21)35-22-10-12-24(13-11-22)37(2)3)28-29(40-4)34-23(17-32-28)18-41(38,39)26-9-7-6-8-25(26)31/h6-9,14-17,22,24H,5,10-13,18H2,1-4H3,(H,33,35,36)
InChIKeyBKLTZXQBHGNKIW-UHFFFAOYSA-N
MW595.17 g/mol
LogP5.57
Rot. Bonds9

About 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine

1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 157377294) has the molecular formula C30H35ClN6O3S and a molecular weight of 595.17 g/mol. Its IUPAC name is 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID157377294
Molecular FormulaC30H35ClN6O3S
Molecular Weight595.17 g/mol
Exact Mass594.22
IUPAC Name1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1cc(-c2ncc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C30H35ClN6O3S/c1-5-19-14-20(15-21-16-33-30(36-27(19)21)35-22-10-12-24(13-11-22)37(2)3)28-29(40-4)34-23(17-32-28)18-41(38,39)26-9-7-6-8-25(26)31/h6-9,14-17,22,24H,5,10-13,18H2,1-4H3,(H,33,35,36)
InChIKeyBKLTZXQBHGNKIW-UHFFFAOYSA-N
XLogP5.57
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.17
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

US11840523, Lbc-00004 05
CID 137351762
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-fluoroquinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
CID 138676624
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-3-fluoro-6-methoxy-2-pyridinyl]benzenesulfonamide
CID 138676643
2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxypyridin-2-yl]benzenesulfonamide
CID 138676705
2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide
CID 138676747
N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine
CID 142590388
4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 146714543
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 148668858
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 148853990
4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-(1,1-difluoroethyl)quinazolin-2-yl]cyclohexane-1,4-diamine
CID 153039364
6-[6-[(2-Chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethyl-2-fluoroquinazoline
CID 157137733
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 157297815

Frequently Asked Questions

What is the IUPAC name of 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 157377294) is 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCc1cc(-c2ncc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is BKLTZXQBHGNKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3S/c1-5-19-14-20(15-21-16-33-30(36-27(19)21)35-22-10-12-24(13-11-22)37(2)3)28-29(40-4)34-23(17-32-28)18-41(38,39)26-9-7-6-8-25(26)31/h6-9,14-17,22,24H,5,10-13,18H2,1-4H3,(H,33,35,36).
What are the key properties of 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine?
1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 595.17 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-methoxypyrazin-2-yl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 157377294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).