dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C61H81Cs2F3N8O8S — CID 159618618

About dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 159618618) has the molecular formula C61H81Cs2F3N8O8S and a molecular weight of 1409.24 g/mol. Its IUPAC name is dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 159618618
• Molecular Formula: C61H81Cs2F3N8O8S
• Molecular Weight: 1409.24 g/mol
• Exact Mass: 1408.40
• IUPAC Name: dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: C.CC1CC(CO)C1.CCC1CC(C)C1.Cc1c(C=O)ccc2c1C=C(C#N)C2.Cc1c(C=O)ccc2c1cc(C#N)n2CC1CC(NC(=O)OC(C)(C)C)C1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.O=CO[O-].[Cs+].[Cs+].[H-]
• InChI: InChI=1S/C21H25N3O3.C13H15F3N4S.C12H9NO.C7H14.C6H12O.CH2O3.CH4.2Cs.H/c1-13-15(12-25)5-6-19-18(13)9-17(10-22)24(19)11-14-7-16(8-14)23-20(26)27-21(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-8-11(7-14)3-2-10-4-9(6-13)5-12(8)10;1-3-7-4-6(2)5-7;1-5-2-6(3-5)4-7;2-1-4-3;;;;/h5-6,9,12,14,16H,7-8,11H2,1-4H3,(H,23,26);5,7-8,17H,1-4,6H2,(H,18,19,20);2-3,5,7H,4H2,1H3;6-7H,3-5H2,1-2H3;5-7H,2-4H2,1H3;1,3H;1H4;;;/q;;;;;;;2*+1;-1/p-1
• InChIKey: PTKHWLSMJZSCRW-UHFFFAOYSA-M
• XLogP: 5.83
• TPSA: 244.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.24
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 159618618) is dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is C.CC1CC(CO)C1.CCC1CC(C)C1.Cc1c(C=O)ccc2c1C=C(C#N)C2.Cc1c(C=O)ccc2c1cc(C#N)n2CC1CC(NC(=O)OC(C)(C)C)C1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.O=CO[O-].[Cs+].[Cs+].[H-].

What is the InChIKey of dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is PTKHWLSMJZSCRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25N3O3.C13H15F3N4S.C12H9NO.C7H14.C6H12O.CH2O3.CH4.2Cs.H/c1-13-15(12-25)5-6-19-18(13)9-17(10-22)24(19)11-14-7-16(8-14)23-20(26)27-21(2,3)4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-8-11(7-14)3-2-10-4-9(6-13)5-12(8)10;1-3-7-4-6(2)5-7;1-5-2-6(3-5)4-7;2-1-4-3;;;;/h5-6,9,12,14,16H,7-8,11H2,1-4H3,(H,23,26);5,7-8,17H,1-4,6H2,(H,18,19,20);2-3,5,7H,4H2,1H3;6-7H,3-5H2,1-2H3;5-7H,2-4H2,1H3;1,3H;1H4;;;/q;;;;;;;2*+1;-1/p-1.

What are the key properties of dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?

dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 1409.24 g/mol, XLogP of 5.83, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dicesium;tert-butyl N-[3-[(2-cyano-5-formyl-4-methylindol-1-yl)methyl]cyclobutyl]carbamate;1-ethyl-3-methylcyclobutane;5-formyl-4-methyl-1H-indene-2-carbonitrile;hydride;methane;(3-methylcyclobutyl)methanol;oxido formate;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159618618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).