N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide

C44H42ClF3N14 — CID 123509911

About N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide

N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide (PubChem CID 123509911) has the molecular formula C44H42ClF3N14 and a molecular weight of 859.36 g/mol. Its IUPAC name is N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide.

Molecular Properties

• Compound Name: N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide
• PubChem CID: 123509911
• Molecular Formula: C44H42ClF3N14
• Molecular Weight: 859.36 g/mol
• Exact Mass: 858.34
• IUPAC Name: N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide
• SMILES: C/N=C(\C)CC(N)=Nc1ncc2c(n1)-c1c(nn(C)c1Cc1cc(Cl)cc(C3Cc4nn(C)c(Cc5cccc(C(F)(F)F)c5)c4-c4nc(Nc5cnn(C)c5)ncc43)c1)CC2
• InChI: InChI=1S/C44H42ClF3N14/c1-23(50-2)11-37(49)55-43-51-19-26-9-10-33-38(40(26)56-43)36(61(4)58-33)16-25-12-27(17-29(45)14-25)31-18-34-39(41-32(31)21-52-42(57-41)54-30-20-53-60(3)22-30)35(62(5)59-34)15-24-7-6-8-28(13-24)44(46,47)48/h6-8,12-14,17,19-22,31H,9-11,15-16,18H2,1-5H3,(H,52,54,57)(H2,49,51,55,56)/b50-23+
• InChIKey: REOJPUAFJGKXGJ-QGOMTROZSA-N
• XLogP: 7.65
• TPSA: 167.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.36
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide?

The IUPAC name of N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide (CID 123509911) is N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide.

What is the SMILES notation for N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide?

The canonical SMILES for N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide is C/N=C(\C)CC(N)=Nc1ncc2c(n1)-c1c(nn(C)c1Cc1cc(Cl)cc(C3Cc4nn(C)c(Cc5cccc(C(F)(F)F)c5)c4-c4nc(Nc5cnn(C)c5)ncc43)c1)CC2.

What is the InChIKey of N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide?

The InChIKey is REOJPUAFJGKXGJ-QGOMTROZSA-N. The full InChI is InChI=1S/C44H42ClF3N14/c1-23(50-2)11-37(49)55-43-51-19-26-9-10-33-38(40(26)56-43)36(61(4)58-33)16-25-12-27(17-29(45)14-25)31-18-34-39(41-32(31)21-52-42(57-41)54-30-20-53-60(3)22-30)35(62(5)59-34)15-24-7-6-8-28(13-24)44(46,47)48/h6-8,12-14,17,19-22,31H,9-11,15-16,18H2,1-5H3,(H,52,54,57)(H2,49,51,55,56)/b50-23+.

What are the key properties of N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide?

N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide has a molecular weight of 859.36 g/mol, XLogP of 7.65, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[9-[[3-chloro-5-[8-methyl-2-[(1-methylpyrazol-4-yl)amino]-9-[[3-(trifluoromethyl)phenyl]methyl]-5,6-dihydropyrazolo[3,4-h]quinazolin-5-yl]phenyl]methyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]-3-methyliminobutanimidamide is sourced from PubChem (CID 123509911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).