N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane

C116H163Cl2N33O20P2 — CID 158814743

About N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane

N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane (PubChem CID 158814743) has the molecular formula C116H163Cl2N33O20P2 and a molecular weight of 2472.64 g/mol. Its IUPAC name is N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane.

Molecular Properties

• Compound Name: N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane
• PubChem CID: 158814743
• Molecular Formula: C116H163Cl2N33O20P2
• Molecular Weight: 2472.64 g/mol
• Exact Mass: 2470.16
• IUPAC Name: N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane
• SMILES: C.C.CC(C)N(C(C)C)P(Cl)OCCC#N.CCC1OC(Cl)CC1C.CN(C)C=Nc1nc(N=CN(C)C)c2c(-c3ccco3)nn(C3CC(O)C(CO)O3)c2n1.COC(OC)N(C)C.COc1ccc(C(OCC2OC(n3nc(-c4ccco4)c4c(N=CN(C)C)nc(N=CN(C)C)nc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.Nc1nc(N)c2c(-c3ccco3)[nH]nc2n1.Nc1nc(N)c2c(-c3ccco3)nn(C3CC(O)C(CO)O3)c2n1
• InChI: InChI=1S/C50H61N10O7P.C20H26N8O4.C14H16N6O4.C9H18ClN2OP.C9H8N6O.C7H13ClO.C5H13NO2.2CH4/c1-34(2)60(35(3)4)68(65-29-15-27-51)67-42-30-44(59-48-45(46(56-59)41-18-14-28-63-41)47(52-32-57(5)6)54-49(55-48)53-33-58(7)8)66-43(42)31-64-50(36-16-12-11-13-17-36,37-19-23-39(61-9)24-20-37)38-21-25-40(62-10)26-22-38;1-26(2)10-21-18-16-17(13-6-5-7-31-13)25-28(15-8-12(30)14(9-29)32-15)19(16)24-20(23-18)22-11-27(3)4;15-12-10-11(7-2-1-3-23-7)19-20(13(10)18-14(16)17-12)9-4-6(22)8(5-21)24-9;1-8(2)12(9(3)4)14(10)13-7-5-6-11;10-7-5-6(4-2-1-3-16-4)14-15-8(5)13-9(11)12-7;1-3-6-5(2)4-7(8)9-6;1-6(2)5(7-3)8-4;;/h11-14,16-26,28,32-35,42-44H,15,29-31H2,1-10H3;5-7,10-12,14-15,29-30H,8-9H2,1-4H3;1-3,6,8-9,21-22H,4-5H2,(H4,15,16,17,18);8-9H,5,7H2,1-4H3;1-3H,(H5,10,11,12,13,14,15);5-7H,3-4H2,1-2H3;5H,1-4H3;2*1H4
• InChIKey: IVCWARPAPCEOLD-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 653.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 48
• Rotatable Bonds: 43
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2472.64
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane?

The IUPAC name of N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane (CID 158814743) is N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane.

What is the SMILES notation for N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane?

The canonical SMILES for N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane is C.C.CC(C)N(C(C)C)P(Cl)OCCC#N.CCC1OC(Cl)CC1C.CN(C)C=Nc1nc(N=CN(C)C)c2c(-c3ccco3)nn(C3CC(O)C(CO)O3)c2n1.COC(OC)N(C)C.COc1ccc(C(OCC2OC(n3nc(-c4ccco4)c4c(N=CN(C)C)nc(N=CN(C)C)nc43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.Nc1nc(N)c2c(-c3ccco3)[nH]nc2n1.Nc1nc(N)c2c(-c3ccco3)nn(C3CC(O)C(CO)O3)c2n1.

What is the InChIKey of N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane?

The InChIKey is IVCWARPAPCEOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N10O7P.C20H26N8O4.C14H16N6O4.C9H18ClN2OP.C9H8N6O.C7H13ClO.C5H13NO2.2CH4/c1-34(2)60(35(3)4)68(65-29-15-27-51)67-42-30-44(59-48-45(46(56-59)41-18-14-28-63-41)47(52-32-57(5)6)54-49(55-48)53-33-58(7)8)66-43(42)31-64-50(36-16-12-11-13-17-36,37-19-23-39(61-9)24-20-37)38-21-25-40(62-10)26-22-38;1-26(2)10-21-18-16-17(13-6-5-7-31-13)25-28(15-8-12(30)14(9-29)32-15)19(16)24-20(23-18)22-11-27(3)4;15-12-10-11(7-2-1-3-23-7)19-20(13(10)18-14(16)17-12)9-4-6(22)8(5-21)24-9;1-8(2)12(9(3)4)14(10)13-7-5-6-11;10-7-5-6(4-2-1-3-16-4)14-15-8(5)13-9(11)12-7;1-3-6-5(2)4-7(8)9-6;1-6(2)5(7-3)8-4;;/h11-14,16-26,28,32-35,42-44H,15,29-31H2,1-10H3;5-7,10-12,14-15,29-30H,8-9H2,1-4H3;1-3,6,8-9,21-22H,4-5H2,(H4,15,16,17,18);8-9H,5,7H2,1-4H3;1-3H,(H5,10,11,12,13,14,15);5-7H,3-4H2,1-2H3;5H,1-4H3;2*1H4.

What are the key properties of N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane?

N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane has a molecular weight of 2472.64 g/mol, XLogP of 18.63, 43 rotatable bonds, 9 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-4-(dimethylaminomethylideneamino)-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-[chloro-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;5-chloro-2-ethyl-3-methyloxolane;5-[4,6-diamino-3-(furan-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-ol;1,1-dimethoxy-N,N-dimethylmethanamine;N'-[4-(dimethylaminomethylideneamino)-3-(furan-2-yl)-1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-6-yl]-N,N-dimethylmethanimidamide;3-(furan-2-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;methane is sourced from PubChem (CID 158814743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).