1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane

C55H65Cl3N10O4S2 — CID 157163124

IUPAC1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane
SMILESC.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.[2H]C([2H])([2H])N(c1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1([2H])C([2H])([2H])N(Cc2ccccc2)CCC1([2H])C([2H])([2H])[2H].[2H]C([2H])([2H])NC1([2H])C([2H])([2H])N(Cc2ccccc2)CCC1([2H])C([2H])([2H])[2H]
InChIInChI=1S/C27H30ClN5O2S.C14H22N2.C13H9Cl2N3O2S.CH4/c1-19-9-11-22(12-10-19)36(34,35)33-16-14-23-25(29-27(28)30-26(23)33)31(3)24-18-32(15-13-20(24)2)17-21-7-5-4-6-8-21;1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18;/h4-12,14,16,20,24H,13,15,17-18H2,1-3H3;3-7,12,14-15H,8-11H2,1-2H3;2-7H,1H3;1H4/i2D3,3D3,18D2,20D,24D;1D3,2D3,11D2,12D,14D;;
InChIKeyAMPGTLIILJDOMN-XHPLKYJDSA-N
MW1120.81 g/mol
LogP11.01
Rot. Bonds15

About 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane

1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane (PubChem CID 157163124) has the molecular formula C55H65Cl3N10O4S2 and a molecular weight of 1120.81 g/mol. Its IUPAC name is 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane.

Molecular Properties

Compound Name1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane
PubChem CID157163124
Molecular FormulaC55H65Cl3N10O4S2
Molecular Weight1120.81 g/mol
Exact Mass1118.50
IUPAC Name1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane
SMILESC.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.[2H]C([2H])([2H])N(c1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1([2H])C([2H])([2H])N(Cc2ccccc2)CCC1([2H])C([2H])([2H])[2H].[2H]C([2H])([2H])NC1([2H])C([2H])([2H])N(Cc2ccccc2)CCC1([2H])C([2H])([2H])[2H]
InChIInChI=1S/C27H30ClN5O2S.C14H22N2.C13H9Cl2N3O2S.CH4/c1-19-9-11-22(12-10-19)36(34,35)33-16-14-23-25(29-27(28)30-26(23)33)31(3)24-18-32(15-13-20(24)2)17-21-7-5-4-6-8-21;1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18;/h4-12,14,16,20,24H,13,15,17-18H2,1-3H3;3-7,12,14-15H,8-11H2,1-2H3;2-7H,1H3;1H4/i2D3,3D3,18D2,20D,24D;1D3,2D3,11D2,12D,14D;;
InChIKeyAMPGTLIILJDOMN-XHPLKYJDSA-N
XLogP11.01
TPSA151.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001120.81
LogP ≤ 511.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane with MolForge

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Related Compounds

4-methyl-N-[2-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 156013425
4-chloro-N-[2-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 156020706
N-((3R,4R)-1-benzyl-4-Methylpiperidin-3-yl)-N-Methyl-7-tosyl-7H-pyrrolo[2,3-d]pyriMidin-4-aMine
CID 15984680
2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-3-piperidyl]pyrimidin-4-amine
CID 67285119
2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-pyrrolidin-3-yl]pyrimidin-4-amine
CID 67285393
2-(5-chloro-1-tosyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(piperidin-3-ylmethyl)pyrimidin-4-amine
CID 67285616
2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(2,2,2-trifluoroethyl)-3-piperidyl]pyrimidin-4-amine
CID 67285830
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-piperidin-3-ylpyrimidin-4-amine
CID 67285912
2-[(3S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]propan-2-ylphosphonic acid
CID 67286645
2-[5-chloro-1-(p-tolylsulfonyl)pyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3S)-1-(1H-imidazol-2-ylmethyl)-3-piperidyl]pyrimidin-4-amine
CID 67287763
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-4-amine
CID 68007248
2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoro-N-pyrrolidin-3-ylpyrimidin-4-amine
CID 68007250

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane?
The IUPAC name of 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane (CID 157163124) is 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane.
What is the SMILES notation for 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane?
The canonical SMILES for 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane is C.Cc1ccc(S(=O)(=O)n2ccc3c(Cl)nc(Cl)nc32)cc1.[2H]C([2H])([2H])N(c1nc(Cl)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1)C1([2H])C([2H])([2H])N(Cc2ccccc2)CCC1([2H])C([2H])([2H])[2H].[2H]C([2H])([2H])NC1([2H])C([2H])([2H])N(Cc2ccccc2)CCC1([2H])C([2H])([2H])[2H].
What is the InChIKey of 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane?
The InChIKey is AMPGTLIILJDOMN-XHPLKYJDSA-N. The full InChI is InChI=1S/C27H30ClN5O2S.C14H22N2.C13H9Cl2N3O2S.CH4/c1-19-9-11-22(12-10-19)36(34,35)33-16-14-23-25(29-27(28)30-26(23)33)31(3)24-18-32(15-13-20(24)2)17-21-7-5-4-6-8-21;1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13;1-8-2-4-9(5-3-8)21(19,20)18-7-6-10-11(14)16-13(15)17-12(10)18;/h4-12,14,16,20,24H,13,15,17-18H2,1-3H3;3-7,12,14-15H,8-11H2,1-2H3;2-7H,1H3;1H4/i2D3,3D3,18D2,20D,24D;1D3,2D3,11D2,12D,14D;;.
What are the key properties of 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane?
1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane has a molecular weight of 1120.81 g/mol, XLogP of 11.01, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,2,3,4-tetradeuterio-N,4-bis(trideuteriomethyl)piperidin-3-amine;N-[1-benzyl-2,2,3,4-tetradeuterio-4-(trideuteriomethyl)piperidin-3-yl]-2-chloro-7-(4-methylphenyl)sulfonyl-N-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine;2,4-dichloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine;methane is sourced from PubChem (CID 157163124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).