6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide

C30H41N9O4S2 — CID 159513710

IUPAC6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide
SMILESCc1cc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1ccc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2c1
InChIInChI=1S/C16H22N4O2S.C14H19N5O2S/c1-12-9-14-15(10-13(12)2)17-11-18-16(14)19-5-4-6-20(8-7-19)23(3,21)22;1-11-3-4-13-12(9-11)14(17-10-16-13)18-5-2-6-19(8-7-18)22(15,20)21/h9-11H,4-8H2,1-3H3;3-4,9-10H,2,5-8H2,1H3,(H2,15,20,21)
InChIKeyMAXNGQZOFBVTMU-UHFFFAOYSA-N
MW655.85 g/mol
LogP2.37
Rot. Bonds4

About 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide

6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide (PubChem CID 159513710) has the molecular formula C30H41N9O4S2 and a molecular weight of 655.85 g/mol. Its IUPAC name is 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide
PubChem CID159513710
Molecular FormulaC30H41N9O4S2
Molecular Weight655.85 g/mol
Exact Mass655.27
IUPAC Name6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide
SMILESCc1cc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1ccc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2c1
InChIInChI=1S/C16H22N4O2S.C14H19N5O2S/c1-12-9-14-15(10-13(12)2)17-11-18-16(14)19-5-4-6-20(8-7-19)23(3,21)22;1-11-3-4-13-12(9-11)14(17-10-16-13)18-5-2-6-19(8-7-18)22(15,20)21/h9-11H,4-8H2,1-3H3;3-4,9-10H,2,5-8H2,1H3,(H2,15,20,21)
InChIKeyMAXNGQZOFBVTMU-UHFFFAOYSA-N
XLogP2.37
TPSA158.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.85
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[3-[4-[(3-methylphenyl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233006
N-[3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233341
N-[3-[4-[(5-methylpyrazin-2-yl)methylamino]quinazolin-6-yl]phenyl]methanesulfonamide
CID 3234451
N-[3-[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3234746
N-[3-[4-(dimethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3235544
N-[3-[4-(piperidin-4-ylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233392
N-[3-[4-(methylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3233937
N-[3-(4-anilinoquinazolin-6-yl)phenyl]methanesulfonamide
CID 3234008
N-[3-(4-piperazin-1-ylquinazolin-6-yl)phenyl]methanesulfonamide
CID 3234955
N-[3-[4-(2-morpholin-4-ylethylamino)quinazolin-6-yl]phenyl]methanesulfonamide
CID 3235161
6-(2-Methylphenyl)-4-(4-methylpiperazin-1-yl)quinazoline
CID 3235439
N-[3-(4-morpholin-4-ylquinazolin-6-yl)phenyl]methanesulfonamide
CID 3235573

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide (CID 159513710) is 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide is Cc1cc2ncnc(N3CCCN(S(C)(=O)=O)CC3)c2cc1C.Cc1ccc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2c1.
What is the InChIKey of 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide?
The InChIKey is MAXNGQZOFBVTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S.C14H19N5O2S/c1-12-9-14-15(10-13(12)2)17-11-18-16(14)19-5-4-6-20(8-7-19)23(3,21)22;1-11-3-4-13-12(9-11)14(17-10-16-13)18-5-2-6-19(8-7-18)22(15,20)21/h9-11H,4-8H2,1-3H3;3-4,9-10H,2,5-8H2,1H3,(H2,15,20,21).
What are the key properties of 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide?
6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide has a molecular weight of 655.85 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-(4-methylsulfonyl-1,4-diazepan-1-yl)quinazoline;4-(6-methylquinazolin-4-yl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 159513710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).