carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol

C117H147N12O27PdS2- — CID 160626788

About carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol

carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol (PubChem CID 160626788) has the molecular formula C117H147N12O27PdS2- and a molecular weight of 2324.07 g/mol. Its IUPAC name is carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol.

Molecular Properties

• Compound Name: carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol
• PubChem CID: 160626788
• Molecular Formula: C117H147N12O27PdS2-
• Molecular Weight: 2324.07 g/mol
• Exact Mass: 2321.90
• IUPAC Name: carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol
• SMILES: C1CC2OC2CO1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@@H]4OC)c4ncccc34)nc12.CO[C@H]1COCC[C@@H]1O.CO[C@H]1COCC[C@@H]1OCc1ccccc1.CO[C@H]1COCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1.CO[C@H]1COCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1.O[C@H]1COCC[C@@H]1OCc1ccccc1.[CH3-].[Pd]
• InChI: InChI=1S/C30H32N6O4.C24H22N6O2.2C13H18O5S.C13H18O3.C12H16O3.C6H12O3.C5H8O2.CH3.Pd/c1-4-40-30(37)22-16-32-36-27(34(2)17-20-9-6-5-7-10-20)15-24(33-29(22)36)23-18-35(28-21(23)11-8-13-31-28)25-12-14-39-19-26(25)38-3;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;2*1-10-3-5-11(6-4-10)19(14,15)18-12-7-8-17-9-13(12)16-2;1-14-13-10-15-8-7-12(13)16-9-11-5-3-2-4-6-11;13-11-9-14-7-6-12(11)15-8-10-4-2-1-3-5-10;1-8-6-4-9-3-2-5(6)7;1-2-6-3-5-4(1)7-5;;/h5-11,13,15-16,18,25-26H,4,12,14,17,19H2,1-3H3;4-14H,3,15H2,1-2H3,(H,25,26);2*3-6,12-13H,7-9H2,1-2H3;2-6,12-13H,7-10H2,1H3;1-5,11-13H,6-9H2;5-7H,2-4H2,1H3;4-5H,1-3H2;1H3;/q;;;;;;;;-1;/t25?,26-;;3*12-,13-;11-,12-;5-,6-;;;/m0.00000.../s1
• InChIKey: XUZBEISDAQJMHH-TVDHHDQLSA-N
• XLogP: 15.39
• TPSA: 434.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 38
• Rotatable Bonds: 30
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2324.07
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol?

The IUPAC name of carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol (CID 160626788) is carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol.

What is the SMILES notation for carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol?

The canonical SMILES for carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol is C1CC2OC2CO1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@@H]4OC)c4ncccc34)nc12.CO[C@H]1COCC[C@@H]1O.CO[C@H]1COCC[C@@H]1OCc1ccccc1.CO[C@H]1COCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1.CO[C@H]1COCC[C@@H]1OS(=O)(=O)c1ccc(C)cc1.O[C@H]1COCC[C@@H]1OCc1ccccc1.[CH3-].[Pd].

What is the InChIKey of carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol?

The InChIKey is XUZBEISDAQJMHH-TVDHHDQLSA-N. The full InChI is InChI=1S/C30H32N6O4.C24H22N6O2.2C13H18O5S.C13H18O3.C12H16O3.C6H12O3.C5H8O2.CH3.Pd/c1-4-40-30(37)22-16-32-36-27(34(2)17-20-9-6-5-7-10-20)15-24(33-29(22)36)23-18-35(28-21(23)11-8-13-31-28)25-12-14-39-19-26(25)38-3;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;2*1-10-3-5-11(6-4-10)19(14,15)18-12-7-8-17-9-13(12)16-2;1-14-13-10-15-8-7-12(13)16-9-11-5-3-2-4-6-11;13-11-9-14-7-6-12(11)15-8-10-4-2-1-3-5-10;1-8-6-4-9-3-2-5(6)7;1-2-6-3-5-4(1)7-5;;/h5-11,13,15-16,18,25-26H,4,12,14,17,19H2,1-3H3;4-14H,3,15H2,1-2H3,(H,25,26);2*3-6,12-13H,7-9H2,1-2H3;2-6,12-13H,7-10H2,1H3;1-5,11-13H,6-9H2;5-7H,2-4H2,1H3;4-5H,1-3H2;1H3;/q;;;;;;;;-1;/t25?,26-;;3*12-,13-;11-,12-;5-,6-;;;/m0.00000.../s1.

What are the key properties of carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol?

carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol has a molecular weight of 2324.07 g/mol, XLogP of 15.39, 30 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;3,7-dioxabicyclo[4.1.0]heptane;ethyl 7-[benzyl(methyl)amino]-5-[1-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;(3S,4S)-3-methoxyoxan-4-ol;bis([(3S,4S)-3-methoxyoxan-4-yl] 4-methylbenzenesulfonate);(3S,4S)-3-methoxy-4-phenylmethoxyoxane;palladium;(3S,4S)-4-phenylmethoxyoxan-3-ol is sourced from PubChem (CID 160626788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).