sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

C111H140BrF7N27NaO10 — CID 163913351

About sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid

sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (PubChem CID 163913351) has the molecular formula C111H140BrF7N27NaO10 and a molecular weight of 2249.41 g/mol. Its IUPAC name is sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• PubChem CID: 163913351
• Molecular Formula: C111H140BrF7N27NaO10
• Molecular Weight: 2249.41 g/mol
• Exact Mass: 2247.03
• IUPAC Name: sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)NCCCCBr.CC(C)(C)OC(=O)NCCCCn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n3)ccc21.NCCCCn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n3)ccc21.O=C(O)C(F)(F)F.O=CC(F)(F)F.[2H]CF.[H-].[Na+].c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1
• InChI: InChI=1S/C37H47N9O3.C32H39N9O.C28H30N8O.C9H18BrNO2.C2HF3O2.C2HF3O.CH3F.Na.H/c1-37(2,3)49-36(47)39-14-4-5-15-44-18-10-28-23-29(8-9-32(28)44)33-41-34(45-19-21-48-22-20-45)31-25-40-46(35(31)42-33)30-11-16-43(17-12-30)26-27-7-6-13-38-24-27;33-10-1-2-12-39-15-7-25-20-26(5-6-29(25)39)30-36-31(40-16-18-42-19-17-40)28-22-35-41(32(28)37-30)27-8-13-38(14-9-27)23-24-4-3-11-34-21-24;1-2-20(17-29-8-1)19-34-10-6-23(7-11-34)36-28-24(18-31-36)27(35-12-14-37-15-13-35)32-26(33-28)22-3-4-25-21(16-22)5-9-30-25;1-9(2,3)13-8(12)11-7-5-4-6-10;3-2(4,5)1(6)7;3-2(4,5)1-6;1-2;;/h6-10,13,18,23-25,30H,4-5,11-12,14-17,19-22,26H2,1-3H3,(H,39,47);3-7,11,15,20-22,27H,1-2,8-10,12-14,16-19,23,33H2;1-5,8-9,16-18,23,30H,6-7,10-15,19H2;4-7H2,1-3H3,(H,11,12);(H,6,7);1H;1H3;;/q;;;;;;;+1;-1/i;;;;;;1D
• InChIKey: AUYLTMIKHHYHJG-UMMGPYKBSA-N
• XLogP: 15.89
• TPSA: 399.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2249.41
LogP ≤ 5	15.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The IUPAC name of sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid (CID 163913351) is sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid.

What is the SMILES notation for sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The canonical SMILES for sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)NCCCCBr.CC(C)(C)OC(=O)NCCCCn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n3)ccc21.NCCCCn1ccc2cc(-c3nc(N4CCOCC4)c4cnn(C5CCN(Cc6cccnc6)CC5)c4n3)ccc21.O=C(O)C(F)(F)F.O=CC(F)(F)F.[2H]CF.[H-].[Na+].c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1.

What is the InChIKey of sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

The InChIKey is AUYLTMIKHHYHJG-UMMGPYKBSA-N. The full InChI is InChI=1S/C37H47N9O3.C32H39N9O.C28H30N8O.C9H18BrNO2.C2HF3O2.C2HF3O.CH3F.Na.H/c1-37(2,3)49-36(47)39-14-4-5-15-44-18-10-28-23-29(8-9-32(28)44)33-41-34(45-19-21-48-22-20-45)31-25-40-46(35(31)42-33)30-11-16-43(17-12-30)26-27-7-6-13-38-24-27;33-10-1-2-12-39-15-7-25-20-26(5-6-29(25)39)30-36-31(40-16-18-42-19-17-40)28-22-35-41(32(28)37-30)27-8-13-38(14-9-27)23-24-4-3-11-34-21-24;1-2-20(17-29-8-1)19-34-10-6-23(7-11-34)36-28-24(18-31-36)27(35-12-14-37-15-13-35)32-26(33-28)22-3-4-25-21(16-22)5-9-30-25;1-9(2,3)13-8(12)11-7-5-4-6-10;3-2(4,5)1(6)7;3-2(4,5)1-6;1-2;;/h6-10,13,18,23-25,30H,4-5,11-12,14-17,19-22,26H2,1-3H3,(H,39,47);3-7,11,15,20-22,27H,1-2,8-10,12-14,16-19,23,33H2;1-5,8-9,16-18,23,30H,6-7,10-15,19H2;4-7H2,1-3H3,(H,11,12);(H,6,7);1H;1H3;;/q;;;;;;;+1;-1/i;;;;;;1D;;.

What are the key properties of sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid?

sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid has a molecular weight of 2249.41 g/mol, XLogP of 15.89, 28 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;tert-butyl N-(4-bromobutyl)carbamate;tert-butyl N-[4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butyl]carbamate;deuterio(fluoro)methane;hydride;4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-4-yl]morpholine;4-[5-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]indol-1-yl]butan-1-amine;2,2,2-trifluoroacetaldehyde;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163913351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).