sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde)

C98H104BrF7I2N27NaO5 — CID 160679643

About sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde)

sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde) (PubChem CID 160679643) has the molecular formula C98H104BrF7I2N27NaO5 and a molecular weight of 2230.79 g/mol. Its IUPAC name is sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde).

Molecular Properties

• Compound Name: sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde)
• PubChem CID: 160679643
• Molecular Formula: C98H104BrF7I2N27NaO5
• Molecular Weight: 2230.79 g/mol
• Exact Mass: 2228.58
• IUPAC Name: sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde)
• SMILES: BrCc1ccc2c(c1)CCCC2.CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2Cc1ccc2c(c1)CCCC2.CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2Cc1ccc2c(c1)CCNC2.CN(C)c1ncnc2c1c(I)nn2Cc1ccc2c(c1)CCCC2.CN(C)c1ncnc2n[nH]c(I)c12.Cc1ccc2oc(N)nc2c1.O=CC(F)(F)F.O=CC(F)(F)F.[2H]CF.[H-].[Na+]
• InChI: InChI=1S/C25H25N7O.C24H24N8O.C18H20IN5.C11H13Br.C8H8N2O.C7H8IN5.2C2HF3O.CH3F.Na.H/c1-31(2)23-21-22(18-9-10-20-19(12-18)29-25(26)33-20)30-32(24(21)28-14-27-23)13-15-7-8-16-5-3-4-6-17(16)11-15;1-31(2)22-20-21(16-5-6-19-18(10-16)29-24(25)33-19)30-32(23(20)28-13-27-22)12-14-3-4-17-11-26-8-7-15(17)9-14;1-23(2)17-15-16(19)22-24(18(15)21-11-20-17)10-12-7-8-13-5-3-4-6-14(13)9-12;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-5-2-3-7-6(4-5)10-8(9)11-7;1-13(2)7-4-5(8)11-12-6(4)9-3-10-7;2*3-2(4,5)1-6;1-2;;/h7-12,14H,3-6,13H2,1-2H3,(H2,26,29);3-6,9-10,13,26H,7-8,11-12H2,1-2H3,(H2,25,29);7-9,11H,3-6,10H2,1-2H3;5-7H,1-4,8H2;2-4H,1H3,(H2,9,10);3H,1-2H3,(H,9,10,11,12);2*1H;1H3;;/q;;;;;;;;;+1;-1/i;;;;;;;;1D
• InChIKey: QVDXMHLGRNMYGG-CDXTWVRVSA-N
• XLogP: 16.01
• TPSA: 400.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2230.79
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde)?

The IUPAC name of sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde) (CID 160679643) is sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde).

What is the SMILES notation for sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde)?

The canonical SMILES for sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde) is BrCc1ccc2c(c1)CCCC2.CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2Cc1ccc2c(c1)CCCC2.CN(C)c1ncnc2c1c(-c1ccc3oc(N)nc3c1)nn2Cc1ccc2c(c1)CCNC2.CN(C)c1ncnc2c1c(I)nn2Cc1ccc2c(c1)CCCC2.CN(C)c1ncnc2n[nH]c(I)c12.Cc1ccc2oc(N)nc2c1.O=CC(F)(F)F.O=CC(F)(F)F.[2H]CF.[H-].[Na+].

What is the InChIKey of sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde)?

The InChIKey is QVDXMHLGRNMYGG-CDXTWVRVSA-N. The full InChI is InChI=1S/C25H25N7O.C24H24N8O.C18H20IN5.C11H13Br.C8H8N2O.C7H8IN5.2C2HF3O.CH3F.Na.H/c1-31(2)23-21-22(18-9-10-20-19(12-18)29-25(26)33-20)30-32(24(21)28-14-27-23)13-15-7-8-16-5-3-4-6-17(16)11-15;1-31(2)22-20-21(16-5-6-19-18(10-16)29-24(25)33-19)30-32(23(20)28-13-27-22)12-14-3-4-17-11-26-8-7-15(17)9-14;1-23(2)17-15-16(19)22-24(18(15)21-11-20-17)10-12-7-8-13-5-3-4-6-14(13)9-12;12-8-9-5-6-10-3-1-2-4-11(10)7-9;1-5-2-3-7-6(4-5)10-8(9)11-7;1-13(2)7-4-5(8)11-12-6(4)9-3-10-7;2*3-2(4,5)1-6;1-2;;/h7-12,14H,3-6,13H2,1-2H3,(H2,26,29);3-6,9-10,13,26H,7-8,11-12H2,1-2H3,(H2,25,29);7-9,11H,3-6,10H2,1-2H3;5-7H,1-4,8H2;2-4H,1H3,(H2,9,10);3H,1-2H3,(H,9,10,11,12);2*1H;1H3;;/q;;;;;;;;;+1;-1/i;;;;;;;;1D;;.

What are the key properties of sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde)?

sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde) has a molecular weight of 2230.79 g/mol, XLogP of 16.01, 13 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;6-(bromomethyl)-1,2,3,4-tetrahydronaphthalene;deuterio(fluoro)methane;5-[4-(dimethylamino)-1-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;5-[4-(dimethylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine;hydride;3-iodo-N,N-dimethyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;3-iodo-N,N-dimethyl-1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrazolo[5,4-d]pyrimidin-4-amine;5-methyl-1,3-benzoxazol-2-amine;bis(2,2,2-trifluoroacetaldehyde) is sourced from PubChem (CID 160679643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).