1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C36H41ClN12O3S — CID 177057130

IUPAC1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(CN2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)nc1-c1cccc(S(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)c1
InChIInChI=1S/C36H41ClN12O3S/c1-45-30-19-24(6-7-29(30)34(44-45)49-17-12-32(50)42-36(49)51)23-8-13-47(14-9-23)22-31-41-33(46(2)43-31)25-4-3-5-28(18-25)53(52)48-15-10-27(11-16-48)40-35-38-20-26(37)21-39-35/h3-7,18-21,23,27H,8-17,22H2,1-2H3,(H,38,39,40)(H,42,50,51)
InChIKeyVBJZKROOTZVAPC-UHFFFAOYSA-N
MW757.33 g/mol
LogP4.24
Rot. Bonds9

About 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177057130) has the molecular formula C36H41ClN12O3S and a molecular weight of 757.33 g/mol. Its IUPAC name is 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID177057130
Molecular FormulaC36H41ClN12O3S
Molecular Weight757.33 g/mol
Exact Mass756.28
IUPAC Name1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(CN2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)nc1-c1cccc(S(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)c1
InChIInChI=1S/C36H41ClN12O3S/c1-45-30-19-24(6-7-29(30)34(44-45)49-17-12-32(50)42-36(49)51)23-8-13-47(14-9-23)22-31-41-33(46(2)43-31)25-4-3-5-28(18-25)53(52)48-15-10-27(11-16-48)40-35-38-20-26(37)21-39-35/h3-7,18-21,23,27H,8-17,22H2,1-2H3,(H,38,39,40)(H,42,50,51)
InChIKeyVBJZKROOTZVAPC-UHFFFAOYSA-N
XLogP4.24
TPSA159.30 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.33
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

1-[6-[1-[3-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177048497
1-[6-[1-[3-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,2-dimethylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177048939
1-[6-[1-[[4-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonyl-5-fluorophenyl]phenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177057020
1-[6-[1-[(Z)-5-[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2,5-diiminopent-3-enyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 177057046
1-[6-[1-[3-[3-[4-[[4-[(E)-1-amino-3-(2,2,2-trifluoroethylimino)prop-1-en-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]-2-methylpropyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 170639455
1-[6-[1-[[1-[3-[[3-[(5-chloropyrimidin-2-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565690
2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylpropyl]-4-[4-[[1-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]sulfinylbenzonitrile
CID 178004905
4-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]but-1-ynyl]benzonitrile
CID 177367683
1-[1-methyl-6-[4-[[4-[3-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-1-yl]methyl]cyclohexyl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565712
1-[7-chloro-6-[1-[[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565728
1-[1-methyl-6-[1-[3-[1-[4-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-4-yl]propyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565744
4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]-N-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]ethyl]-N-methylpiperidine-1-sulfonamide
CID 178017514

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 177057130) is 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(CN2CCC(c3ccc4c(N5CCC(=O)NC5=O)nn(C)c4c3)CC2)nc1-c1cccc(S(=O)N2CCC(Nc3ncc(Cl)cn3)CC2)c1.
What is the InChIKey of 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is VBJZKROOTZVAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN12O3S/c1-45-30-19-24(6-7-29(30)34(44-45)49-17-12-32(50)42-36(49)51)23-8-13-47(14-9-23)22-31-41-33(46(2)43-31)25-4-3-5-28(18-25)53(52)48-15-10-27(11-16-48)40-35-38-20-26(37)21-39-35/h3-7,18-21,23,27H,8-17,22H2,1-2H3,(H,38,39,40)(H,42,50,51).
What are the key properties of 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 757.33 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-[[5-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfinylphenyl]-1-methyl-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177057130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).