1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

C39H48ClN11O4S — CID 171565371

IUPAC1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(N3C4CCC3CN(CC3CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(Cl)cn7)CC6)c5)CC3)C4)cc21
InChIInChI=1S/C39H48ClN11O4S/c1-46-35-20-30(7-8-34(35)37(45-46)50-18-13-36(52)44-39(50)53)51-31-5-6-32(51)25-47(24-31)23-26-9-14-48(15-10-26)29-3-2-4-33(19-29)56(54,55)49-16-11-28(12-17-49)43-38-41-21-27(40)22-42-38/h2-4,7-8,19-22,26,28,31-32H,5-6,9-18,23-25H2,1H3,(H,41,42,43)(H,44,52,53)
InChIKeyPMLCBQLBXRZJTP-UHFFFAOYSA-N
MW802.41 g/mol
LogP4.30
Rot. Bonds9

About 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione

1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 171565371) has the molecular formula C39H48ClN11O4S and a molecular weight of 802.41 g/mol. Its IUPAC name is 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
PubChem CID171565371
Molecular FormulaC39H48ClN11O4S
Molecular Weight802.41 g/mol
Exact Mass801.33
IUPAC Name1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc(N3C4CCC3CN(CC3CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(Cl)cn7)CC6)c5)CC3)C4)cc21
InChIInChI=1S/C39H48ClN11O4S/c1-46-35-20-30(7-8-34(35)37(45-46)50-18-13-36(52)44-39(50)53)51-31-5-6-32(51)25-47(24-31)23-26-9-14-48(15-10-26)29-3-2-4-33(19-29)56(54,55)49-16-11-28(12-17-49)43-38-41-21-27(40)22-42-38/h2-4,7-8,19-22,26,28,31-32H,5-6,9-18,23-25H2,1H3,(H,41,42,43)(H,44,52,53)
InChIKeyPMLCBQLBXRZJTP-UHFFFAOYSA-N
XLogP4.30
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

1-[6-[(2S)-4-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565463
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
1-[1-methyl-6-[1-[[1-[3-[4-[(5-propan-2-yloxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565599
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-[6-[4-[[3-(4-aminopiperidin-1-yl)sulfonylphenyl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565815
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-[[3-[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]methyl]-3,3-difluoropiperidin-4-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 178004394
1-[6-[1-[[3-[4-[[5-(difluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylphenyl]methyl]piperidin-4-yl]-5-fluoro-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171565595
4-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[(E)-3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]-2-methylprop-1-enyl]benzonitrile
CID 178004875
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-[4-[(1-cyclopropylpyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]sulfonyl-2-[3-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperidin-1-yl]prop-1-ynyl]benzonitrile
CID 178004935

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione (CID 171565371) is 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2ccc(N3C4CCC3CN(CC3CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(Cl)cn7)CC6)c5)CC3)C4)cc21.
What is the InChIKey of 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is PMLCBQLBXRZJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN11O4S/c1-46-35-20-30(7-8-34(35)37(45-46)50-18-13-36(52)44-39(50)53)51-31-5-6-32(51)25-47(24-31)23-26-9-14-48(15-10-26)29-3-2-4-33(19-29)56(54,55)49-16-11-28(12-17-49)43-38-41-21-27(40)22-42-38/h2-4,7-8,19-22,26,28,31-32H,5-6,9-18,23-25H2,1H3,(H,41,42,43)(H,44,52,53).
What are the key properties of 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione?
1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 802.41 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[1-[3-[4-[(5-chloropyrimidin-2-yl)amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171565371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).