lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride

C53H76ClLiN8OS — CID 159454445

IUPAClithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride
SMILESCCCC(CCC)N1CCc2c(C)n(-c3c(C)cc(C)cc3C)c3nc(C)nc1c23.CCCC(CCC)Nc1nc(C)nc2c1c(C(=O)CCl)c(C)n2-c1c(C)cc(C)cc1C.[2H]CS.[H-].[Li+]
InChIInChI=1S/C26H35ClN4O.C26H36N4.CH4S.Li.H/c1-8-10-20(11-9-2)30-25-23-22(21(32)14-27)18(6)31(26(23)29-19(7)28-25)24-16(4)12-15(3)13-17(24)5;1-8-10-21(11-9-2)29-13-12-22-19(6)30(24-17(4)14-16(3)15-18(24)5)26-23(22)25(29)27-20(7)28-26;1-2;;/h12-13,20H,8-11,14H2,1-7H3,(H,28,29,30);14-15,21H,8-13H2,1-7H3;2H,1H3;;/q;;;+1;-1/i;;1D;;
InChIKeyRYPUBCFPVZRNMR-JCJDDGPNSA-N
MW916.71 g/mol
LogP10.72
Rot. Bonds15

About lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride

lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride (PubChem CID 159454445) has the molecular formula C53H76ClLiN8OS and a molecular weight of 916.71 g/mol. Its IUPAC name is lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride.

Molecular Properties

Compound Namelithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride
PubChem CID159454445
Molecular FormulaC53H76ClLiN8OS
Molecular Weight916.71 g/mol
Exact Mass915.58
IUPAC Namelithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride
SMILESCCCC(CCC)N1CCc2c(C)n(-c3c(C)cc(C)cc3C)c3nc(C)nc1c23.CCCC(CCC)Nc1nc(C)nc2c1c(C(=O)CCl)c(C)n2-c1c(C)cc(C)cc1C.[2H]CS.[H-].[Li+]
InChIInChI=1S/C26H35ClN4O.C26H36N4.CH4S.Li.H/c1-8-10-20(11-9-2)30-25-23-22(21(32)14-27)18(6)31(26(23)29-19(7)28-25)24-16(4)12-15(3)13-17(24)5;1-8-10-21(11-9-2)29-13-12-22-19(6)30(24-17(4)14-16(3)15-18(24)5)26-23(22)25(29)27-20(7)28-26;1-2;;/h12-13,20H,8-11,14H2,1-7H3,(H,28,29,30);14-15,21H,8-13H2,1-7H3;2H,1H3;;/q;;;+1;-1/i;;1D;;
InChIKeyRYPUBCFPVZRNMR-JCJDDGPNSA-N
XLogP10.72
TPSA93.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.71
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride?
The IUPAC name of lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride (CID 159454445) is lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride.
What is the SMILES notation for lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride?
The canonical SMILES for lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride is CCCC(CCC)N1CCc2c(C)n(-c3c(C)cc(C)cc3C)c3nc(C)nc1c23.CCCC(CCC)Nc1nc(C)nc2c1c(C(=O)CCl)c(C)n2-c1c(C)cc(C)cc1C.[2H]CS.[H-].[Li+].
What is the InChIKey of lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride?
The InChIKey is RYPUBCFPVZRNMR-JCJDDGPNSA-N. The full InChI is InChI=1S/C26H35ClN4O.C26H36N4.CH4S.Li.H/c1-8-10-20(11-9-2)30-25-23-22(21(32)14-27)18(6)31(26(23)29-19(7)28-25)24-16(4)12-15(3)13-17(24)5;1-8-10-21(11-9-2)29-13-12-22-19(6)30(24-17(4)14-16(3)15-18(24)5)26-23(22)25(29)27-20(7)28-26;1-2;;/h12-13,20H,8-11,14H2,1-7H3,(H,28,29,30);14-15,21H,8-13H2,1-7H3;2H,1H3;;/q;;;+1;-1/i;;1D;;.
What are the key properties of lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride?
lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride has a molecular weight of 916.71 g/mol, XLogP of 10.72, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-chloro-1-[4-(heptan-4-ylamino)-2,6-dimethyl-7-(2,4,6-trimethylphenyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethanone;deuteriomethanethiol;7-heptan-4-yl-3,10-dimethyl-2-(2,4,6-trimethylphenyl)-2,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene;hydride is sourced from PubChem (CID 159454445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).