N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide

C76H70F8N22O7+2 — CID 91317143

About N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide (PubChem CID 91317143) has the molecular formula C76H70F8N22O7+2 and a molecular weight of 1555.53 g/mol. Its IUPAC name is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
• PubChem CID: 91317143
• Molecular Formula: C76H70F8N22O7+2
• Molecular Weight: 1555.53 g/mol
• Exact Mass: 1554.57
• IUPAC Name: N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C[n+]3cnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4C)c4nc(N5CCC(F)C5)ncc43)c(Nc3nc[n+](Cc4ccc(C(=O)Nc5cccc(OC(F)(F)F)c5)cc4Nc4ncnc5cnc(N6CCOCC6)nc45)c4cnc(N5CCC(F)C5)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C76H68F8N22O7/c1-41-9-10-42(70(109)97-61-30-60(113-101-61)74(2,3)4)25-53(41)94-66-63-57(32-86-72(99-63)103-19-17-47(77)36-103)105(39-90-66)35-46-14-12-44(69(108)93-50-15-16-59(110-5)52(29-50)75(79,80)81)27-55(46)96-67-64-58(33-87-73(100-64)104-20-18-48(78)37-104)106(40-91-67)34-45-13-11-43(68(107)92-49-7-6-8-51(28-49)112-76(82,83)84)26-54(45)95-65-62-56(88-38-89-65)31-85-71(98-62)102-21-23-111-24-22-102/h6-16,25-33,38-40,47-48H,17-24,34-37H2,1-5H3,(H4,88,89,92,93,95,97,101,107,108,109)/p+2
• InChIKey: SIOGRNZBQAUUEE-UHFFFAOYSA-P
• XLogP: 12.21
• TPSA: 323.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1555.53
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The IUPAC name of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide (CID 91317143) is N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C[n+]3cnc(Nc4cc(C(=O)Nc5cc(C(C)(C)C)on5)ccc4C)c4nc(N5CCC(F)C5)ncc43)c(Nc3nc[n+](Cc4ccc(C(=O)Nc5cccc(OC(F)(F)F)c5)cc4Nc4ncnc5cnc(N6CCOCC6)nc45)c4cnc(N5CCC(F)C5)nc34)c2)cc1C(F)(F)F.

What is the InChIKey of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

The InChIKey is SIOGRNZBQAUUEE-UHFFFAOYSA-P. The full InChI is InChI=1S/C76H68F8N22O7/c1-41-9-10-42(70(109)97-61-30-60(113-101-61)74(2,3)4)25-53(41)94-66-63-57(32-86-72(99-63)103-19-17-47(77)36-103)105(39-90-66)35-46-14-12-44(69(108)93-50-15-16-59(110-5)52(29-50)75(79,80)81)27-55(46)96-67-64-58(33-87-73(100-64)104-20-18-48(78)37-104)106(40-91-67)34-45-13-11-43(68(107)92-49-7-6-8-51(28-49)112-76(82,83)84)26-54(45)95-65-62-56(88-38-89-65)31-85-71(98-62)102-21-23-111-24-22-102/h6-16,25-33,38-40,47-48H,17-24,34-37H2,1-5H3,(H4,88,89,92,93,95,97,101,107,108,109)/p+2.

What are the key properties of N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide?

N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide has a molecular weight of 1555.53 g/mol, XLogP of 12.21, 21 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1,2-oxazol-3-yl)-3-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[[6-(3-fluoropyrrolidin-1-yl)-1-[[2-[(6-morpholin-4-ylpyrimido[5,4-d]pyrimidin-4-yl)amino]-4-[[3-(trifluoromethoxy)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]pyrimido[5,4-d]pyrimidin-1-ium-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 91317143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).