5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane

C112H134ClIN14O16Sn — CID 160595208

About 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane

5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane (PubChem CID 160595208) has the molecular formula C112H134ClIN14O16Sn and a molecular weight of 2213.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane.

Molecular Properties

• Compound Name: 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane
• PubChem CID: 160595208
• Molecular Formula: C112H134ClIN14O16Sn
• Molecular Weight: 2213.45 g/mol
• Exact Mass: 2212.79
• IUPAC Name: 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane
• SMILES: C.C.C.CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc4c3OCO4)nc12.CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cccc4c3OCO4)nc12.C[Sn](C)(C)c1cccc2c1OCO2.Ic1cccc2c1OCO2
• InChI: InChI=1S/C36H41N5O6.C29H36ClN5O4.C27H26N4O2.C7H5IO2.C7H5O2.3CH4.3CH3.Sn/c1-22(2)26-19-37-41-30(18-27(38-32(26)41)25-13-11-15-29-31(25)45-21-44-29)39(33(42)46-35(3,4)5)17-16-23-20-40(34(43)47-36(6,7)8)28-14-10-9-12-24(23)28;1-18(2)21-16-31-35-24(15-23(30)32-25(21)35)33(26(36)38-28(3,4)5)14-13-19-17-34(27(37)39-29(6,7)8)22-12-10-9-11-20(19)22;1-17(2)22-15-29-31-25(28-13-12-19-11-10-18-6-3-4-7-20(18)19)14-23(30-27(22)31)21-8-5-9-24-26(21)33-16-32-24;8-5-2-1-3-6-7(5)10-4-9-6;1-2-4-7-6(3-1)8-5-9-7;;;;;;;/h9-15,18-20,22H,16-17,21H2,1-8H3;9-12,15-18H,13-14H2,1-8H3;3-9,11,14-15,17,28H,10,12-13,16H2,1-2H3;1-3H,4H2;1-3H,5H2;3*1H4;3*1H3
• InChIKey: RDNPTYDTMMSMFA-UHFFFAOYSA-N
• XLogP: 26.78
• TPSA: 297.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2213.45
LogP ≤ 5	26.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane?

The IUPAC name of 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane (CID 160595208) is 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane.

What is the SMILES notation for 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane?

The canonical SMILES for 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane is C.C.C.CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(-c3cccc4c3OCO4)nc12.CC(C)c1cnn2c(N(CCc3cn(C(=O)OC(C)(C)C)c4ccccc34)C(=O)OC(C)(C)C)cc(Cl)nc12.CC(C)c1cnn2c(NCCC3=CCc4ccccc43)cc(-c3cccc4c3OCO4)nc12.C[Sn](C)(C)c1cccc2c1OCO2.Ic1cccc2c1OCO2.

What is the InChIKey of 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane?

The InChIKey is RDNPTYDTMMSMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O6.C29H36ClN5O4.C27H26N4O2.C7H5IO2.C7H5O2.3CH4.3CH3.Sn/c1-22(2)26-19-37-41-30(18-27(38-32(26)41)25-13-11-15-29-31(25)45-21-44-29)39(33(42)46-35(3,4)5)17-16-23-20-40(34(43)47-36(6,7)8)28-14-10-9-12-24(23)28;1-18(2)21-16-31-35-24(15-23(30)32-25(21)35)33(26(36)38-28(3,4)5)14-13-19-17-34(27(37)39-29(6,7)8)22-12-10-9-11-20(19)22;1-17(2)22-15-29-31-25(28-13-12-19-11-10-18-6-3-4-7-20(18)19)14-23(30-27(22)31)21-8-5-9-24-26(21)33-16-32-24;8-5-2-1-3-6-7(5)10-4-9-6;1-2-4-7-6(3-1)8-5-9-7;;;;;;;/h9-15,18-20,22H,16-17,21H2,1-8H3;9-12,15-18H,13-14H2,1-8H3;3-9,11,14-15,17,28H,10,12-13,16H2,1-2H3;1-3H,4H2;1-3H,5H2;3*1H4;3*1H3;.

What are the key properties of 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane?

5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane has a molecular weight of 2213.45 g/mol, XLogP of 26.78, 18 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzodioxol-4-yl)-N-[2-(3H-inden-1-yl)ethyl]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,3-benzodioxol-4-yl(trimethyl)stannane;tert-butyl 3-[2-[[5-(1,3-benzodioxol-4-yl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;tert-butyl 3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylate;4-iodo-1,3-benzodioxole;methane is sourced from PubChem (CID 160595208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).