4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)

C69H95N19O7S4 — CID 159331834

IUPAC4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)
SMILESC=S(N)(=O)N1CCCN(c2ncnc3cc(-c4ccn[nH]4)c(C)cc23)CC1.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C18H23N7OS.3C17H24N4O2S/c1-13-10-15-17(11-14(13)16-4-5-22-23-16)20-12-21-18(15)24-6-3-7-25(9-8-24)27(2,19)26;3*1-12-9-15-16(10-13(12)2)19-11-14(3)17(15)20-5-4-6-21(8-7-20)24(18,22)23/h4-5,10-12H,2-3,6-9H2,1H3,(H2,19,26)(H,22,23);3*9-11H,4-8H2,1-3H3,(H2,18,22,23)
InChIKeyLFBDBKVHSCPZHC-UHFFFAOYSA-N
MW1430.91 g/mol
LogP6.97
Rot. Bonds9

About 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)

4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide) (PubChem CID 159331834) has the molecular formula C69H95N19O7S4 and a molecular weight of 1430.91 g/mol. Its IUPAC name is 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide).

Molecular Properties

Compound Name4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)
PubChem CID159331834
Molecular FormulaC69H95N19O7S4
Molecular Weight1430.91 g/mol
Exact Mass1429.65
IUPAC Name4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)
SMILESC=S(N)(=O)N1CCCN(c2ncnc3cc(-c4ccn[nH]4)c(C)cc23)CC1.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C
InChIInChI=1S/C18H23N7OS.3C17H24N4O2S/c1-13-10-15-17(11-14(13)16-4-5-22-23-16)20-12-21-18(15)24-6-3-7-25(9-8-24)27(2,19)26;3*1-12-9-15-16(10-13(12)2)19-11-14(3)17(15)20-5-4-6-21(8-7-20)24(18,22)23/h4-5,10-12H,2-3,6-9H2,1H3,(H2,19,26)(H,22,23);3*9-11H,4-8H2,1-3H3,(H2,18,22,23)
InChIKeyLFBDBKVHSCPZHC-UHFFFAOYSA-N
XLogP6.97
TPSA342.62 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001430.91
LogP ≤ 56.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide) with MolForge

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Related Compounds

N-[4-[[1-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperidin-4-yl]methyl]phenyl]methanesulfonamide
CID 22031821
3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-pyridin-3-yl-1H-indazole
CID 90398565
4-[4-(amino-methylidene-oxo-lambda6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-[[1-(3-cyano-6,7-dimethylquinolin-4-yl)-4-fluoroazepan-4-yl]methyl]methanesulfonamide;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinazolin-3-ium
CID 157479980
4-[4-(amino-methylidene-oxo-lambda6-sulfanyl)-1,4-diazepan-1-yl]-6,7-dimethylquinazoline;N-(amino-methylidene-oxo-lambda6-sulfanyl)-1-(6,7-dimethylquinazolin-4-yl)azepan-4-amine;4-(6,7-dimethylquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;3-ethynyl-6,7-dimethyl-4-[4-(sulfamoylamino)azepan-1-yl]quinoline;methane
CID 158092217
N-benzyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide
CID 22031106
N-[4-[[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]methyl]phenyl]methanesulfonamide
CID 22031509
N-methyl-N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide
CID 22031924
N-[3-[4-[6-(1H-pyrazol-4-yl)quinazolin-4-yl]piperazin-1-yl]phenyl]methanesulfonamide
CID 22032155
4-[[8-[6-(4-Methylpiperazin-1-yl)-3-pyridinyl]-7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]benzenesulfonamide
CID 67101662
1-(3-methylphenyl)-8-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-3H-pyrazolo[3,4-c]quinoline
CID 67391552
N-[4-[3H-benzo[e]indazol-5-yl(2-phenylethyl)amino]pyrido[3,4-d]pyrimidin-6-yl]ethenesulfonamide
CID 67600466
5-(1H-indazol-5-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 69548345

Frequently Asked Questions

What is the IUPAC name of 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)?
The IUPAC name of 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide) (CID 159331834) is 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide).
What is the SMILES notation for 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)?
The canonical SMILES for 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide) is C=S(N)(=O)N1CCCN(c2ncnc3cc(-c4ccn[nH]4)c(C)cc23)CC1.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.Cc1cc2ncc(C)c(N3CCCN(S(N)(=O)=O)CC3)c2cc1C.
What is the InChIKey of 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)?
The InChIKey is LFBDBKVHSCPZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS.3C17H24N4O2S/c1-13-10-15-17(11-14(13)16-4-5-22-23-16)20-12-21-18(15)24-6-3-7-25(9-8-24)27(2,19)26;3*1-12-9-15-16(10-13(12)2)19-11-14(3)17(15)20-5-4-6-21(8-7-20)24(18,22)23/h4-5,10-12H,2-3,6-9H2,1H3,(H2,19,26)(H,22,23);3*9-11H,4-8H2,1-3H3,(H2,18,22,23).
What are the key properties of 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide)?
4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide) has a molecular weight of 1430.91 g/mol, XLogP of 6.97, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(amino-methylidene-oxo-λ6-sulfanyl)-1,4-diazepan-1-yl]-6-methyl-7-(1H-pyrazol-5-yl)quinazoline;tris(4-(3,6,7-trimethylquinolin-4-yl)-1,4-diazepane-1-sulfonamide) is sourced from PubChem (CID 159331834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).