4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole

C26H30N6O3S3 — CID 170608130

IUPAC4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole
SMILESCc1cnc(N2CCN(c3nn(S(=O)(=O)c4ccc(S(=O)C(C)C)s4)c4cccc(C)c34)C3(CC3)C2)nc1
InChIInChI=1S/C26H30N6O3S3/c1-17(2)37(33)21-8-9-22(36-21)38(34,35)32-20-7-5-6-19(4)23(20)24(29-32)31-13-12-30(16-26(31)10-11-26)25-27-14-18(3)15-28-25/h5-9,14-15,17H,10-13,16H2,1-4H3
InChIKeyKPFCUGJVHDDDMA-UHFFFAOYSA-N
MW570.77 g/mol
LogP4.12
Rot. Bonds6

About 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole

4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole (PubChem CID 170608130) has the molecular formula C26H30N6O3S3 and a molecular weight of 570.77 g/mol. Its IUPAC name is 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole.

Molecular Properties

Compound Name4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole
PubChem CID170608130
Molecular FormulaC26H30N6O3S3
Molecular Weight570.77 g/mol
Exact Mass570.15
IUPAC Name4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole
SMILESCc1cnc(N2CCN(c3nn(S(=O)(=O)c4ccc(S(=O)C(C)C)s4)c4cccc(C)c34)C3(CC3)C2)nc1
InChIInChI=1S/C26H30N6O3S3/c1-17(2)37(33)21-8-9-22(36-21)38(34,35)32-20-7-5-6-19(4)23(20)24(29-32)31-13-12-30(16-26(31)10-11-26)25-27-14-18(3)15-28-25/h5-9,14-15,17H,10-13,16H2,1-4H3
InChIKeyKPFCUGJVHDDDMA-UHFFFAOYSA-N
XLogP4.12
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.77
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[5-fluoro-3-methyl-2-(7-pyrimidin-2-yl-4,7-diazaspiro[2.5]octane-4-carboximidoyl)phenyl]-5-propan-2-ylsulfinylthiophene-2-sulfonamide
CID 170607749
2-[4-[4-chloro-1-(4-methylphenyl)sulfonylindazol-3-yl]-4,7-diazaspiro[2.5]octan-7-yl]-2-methylpropane-1,3-diol
CID 170608129
5-[4-chloro-3-(4,4-dimethylpiperidin-1-yl)indazol-1-yl]sulfonyl-N,N-dimethylthiophene-2-sulfonamide
CID 175714173
3-methyl-2-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octane-4-carboximidoyl]-N-(3-propan-2-ylsulfonylphenyl)sulfanylaniline
CID 170607620
2-(5-methylpyrimidin-2-yl)-7-oxa-2-azaspiro[3.5]nonane
CID 163233608
[(5S)-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.5]decan-7-yl]-thiophen-2-ylmethanone
CID 97450106
[7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.4]octan-2-yl]-thiophen-3-ylmethanone
CID 97472794
N-[(E)-[[7-(5-chloropyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(2,6-difluorophenyl)methylidene]amino]-4-methylbenzenesulfonamide
CID 170607610
4-[1-(4-methylphenyl)sulfonylindazol-3-yl]morpholine
CID 101434864
5-methyl-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 30182677
ethane;7-methyl-2-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[3.5]nonane
CID 171069701
1-(5-methylpyrimidin-2-yl)piperidin-4-one
CID 63208322

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole?
The IUPAC name of 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole (CID 170608130) is 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole.
What is the SMILES notation for 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole?
The canonical SMILES for 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole is Cc1cnc(N2CCN(c3nn(S(=O)(=O)c4ccc(S(=O)C(C)C)s4)c4cccc(C)c34)C3(CC3)C2)nc1.
What is the InChIKey of 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole?
The InChIKey is KPFCUGJVHDDDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S3/c1-17(2)37(33)21-8-9-22(36-21)38(34,35)32-20-7-5-6-19(4)23(20)24(29-32)31-13-12-30(16-26(31)10-11-26)25-27-14-18(3)15-28-25/h5-9,14-15,17H,10-13,16H2,1-4H3.
What are the key properties of 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole?
4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole has a molecular weight of 570.77 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[7-(5-methylpyrimidin-2-yl)-4,7-diazaspiro[2.5]octan-4-yl]-1-(5-propan-2-ylsulfinylthiophen-2-yl)sulfonylindazole is sourced from PubChem (CID 170608130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).