6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine

C17H17N5O2S — CID 516587

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine
SMILESNc1nc(N)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n1
InChIInChI=1S/C17H17N5O2S/c18-16-14-9-13(5-6-15(14)20-17(19)21-16)25(23,24)22-8-7-11-3-1-2-4-12(11)10-22/h1-6,9H,7-8,10H2,(H4,18,19,20,21)
InChIKeyYBAKFGRONMKSCX-UHFFFAOYSA-N
MW355.42 g/mol
LogP1.54
Rot. Bonds2

About 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine

6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine (PubChem CID 516587) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine
PubChem CID516587
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine
SMILESNc1nc(N)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n1
InChIInChI=1S/C17H17N5O2S/c18-16-14-9-13(5-6-15(14)20-17(19)21-16)25(23,24)22-8-7-11-3-1-2-4-12(11)10-22/h1-6,9H,7-8,10H2,(H4,18,19,20,21)
InChIKeyYBAKFGRONMKSCX-UHFFFAOYSA-N
XLogP1.54
TPSA115.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-methylpiperazin-1-yl)sulfonylquinazoline-2,4-diamine
CID 516579
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
CID 13098689
6-(3,4-dihydro-1H-isoquinolin-2-yl)quinazoline-2,4-diamine
CID 90680235
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
2-(1-methylbenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110760272
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-pyridinyl]hydrazine
CID 61004578
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
2-(4-bromo-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 112770544
2-(3,4-dihydro-2H-chromen-6-ylsulfonyl)-3,4-dihydro-1H-isoquinoline
CID 110705617
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-3-amine
CID 61300720
1-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2,3-dihydroindol-1-yl]ethanone
CID 3238875

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine (CID 516587) is 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine is Nc1nc(N)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine?
The InChIKey is YBAKFGRONMKSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S/c18-16-14-9-13(5-6-15(14)20-17(19)21-16)25(23,24)22-8-7-11-3-1-2-4-12(11)10-22/h1-6,9H,7-8,10H2,(H4,18,19,20,21).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine?
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine has a molecular weight of 355.42 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)quinazoline-2,4-diamine is sourced from PubChem (CID 516587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).