1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide

C22H27N7O2S — CID 175891814

IUPAC1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide
SMILESCc1cc(-c2cnc(N)c(-n3cc(S(=O)(=O)N(C)C)cn3)n2)cc2c1C1(CC1)CN(C)C2
InChIInChI=1S/C22H27N7O2S/c1-14-7-15(8-16-11-28(4)13-22(5-6-22)19(14)16)18-10-24-20(23)21(26-18)29-12-17(9-25-29)32(30,31)27(2)3/h7-10,12H,5-6,11,13H2,1-4H3,(H2,23,24)
InChIKeyAFKNOQHGKPTVDO-UHFFFAOYSA-N
MW453.57 g/mol
LogP1.95
Rot. Bonds4

About 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide

1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide (PubChem CID 175891814) has the molecular formula C22H27N7O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide
PubChem CID175891814
Molecular FormulaC22H27N7O2S
Molecular Weight453.57 g/mol
Exact Mass453.19
IUPAC Name1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide
SMILESCc1cc(-c2cnc(N)c(-n3cc(S(=O)(=O)N(C)C)cn3)n2)cc2c1C1(CC1)CN(C)C2
InChIInChI=1S/C22H27N7O2S/c1-14-7-15(8-16-11-28(4)13-22(5-6-22)19(14)16)18-10-24-20(23)21(26-18)29-12-17(9-25-29)32(30,31)27(2)3/h7-10,12H,5-6,11,13H2,1-4H3,(H2,23,24)
InChIKeyAFKNOQHGKPTVDO-UHFFFAOYSA-N
XLogP1.95
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide (CID 175891814) is 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide is Cc1cc(-c2cnc(N)c(-n3cc(S(=O)(=O)N(C)C)cn3)n2)cc2c1C1(CC1)CN(C)C2.
What is the InChIKey of 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide?
The InChIKey is AFKNOQHGKPTVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2S/c1-14-7-15(8-16-11-28(4)13-22(5-6-22)19(14)16)18-10-24-20(23)21(26-18)29-12-17(9-25-29)32(30,31)27(2)3/h7-10,12H,5-6,11,13H2,1-4H3,(H2,23,24).
What are the key properties of 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide?
1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide has a molecular weight of 453.57 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(2,5-dimethylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)pyrazin-2-yl]-N,N-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 175891814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).