N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

C57H68N20O — CID 123506359

About N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine

N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (PubChem CID 123506359) has the molecular formula C57H68N20O and a molecular weight of 1049.31 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

Molecular Properties

• Compound Name: N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• PubChem CID: 123506359
• Molecular Formula: C57H68N20O
• Molecular Weight: 1049.31 g/mol
• Exact Mass: 1048.59
• IUPAC Name: N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine
• SMILES: [H]/N=C/C(/C=N/CCOCCN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(C(/C=N/[H])/C=N/CC)cc2)CC3)n1)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CCN(C)C)n4)nc2-3)cc1
• InChI: InChI=1S/C57H68N20O/c1-7-60-34-44(32-58)38-8-12-40(13-9-38)54-50-46(68-74(54)5)18-17-43-37-63-57(67-53(43)50)65-49-21-24-77(71-49)28-26-73(4)29-31-78-30-22-61-35-45(33-59)39-10-14-41(15-11-39)55-51-47(69-75(55)6)19-16-42-36-62-56(66-52(42)51)64-48-20-23-76(70-48)27-25-72(2)3/h8-15,20-21,23-24,32-37,44-45,58-59H,7,16-19,22,25-31H2,1-6H3,(H,62,64,66,70)(H,63,65,67,71)/b58-32+,59-33+,60-34+,61-35+
• InChIKey: VRKQCUPIYBMGKB-XCRKTRDMSA-N
• XLogP: 7.32
• TPSA: 235.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.31
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The IUPAC name of N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine (CID 123506359) is N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine.

What is the SMILES notation for N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The canonical SMILES for N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is [H]/N=C/C(/C=N/CCOCCN(C)CCn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(C(/C=N/[H])/C=N/CC)cc2)CC3)n1)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CCN(C)C)n4)nc2-3)cc1.

What is the InChIKey of N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

The InChIKey is VRKQCUPIYBMGKB-XCRKTRDMSA-N. The full InChI is InChI=1S/C57H68N20O/c1-7-60-34-44(32-58)38-8-12-40(13-9-38)54-50-46(68-74(54)5)18-17-43-37-63-57(67-53(43)50)65-49-21-24-77(71-49)28-26-73(4)29-31-78-30-22-61-35-45(33-59)39-10-14-41(15-11-39)55-51-47(69-75(55)6)19-16-42-36-62-56(66-52(42)51)64-48-20-23-76(70-48)27-25-72(2)3/h8-15,20-21,23-24,32-37,44-45,58-59H,7,16-19,22,25-31H2,1-6H3,(H,62,64,66,70)(H,63,65,67,71)/b58-32+,59-33+,60-34+,61-35+.

What are the key properties of N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine?

N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine has a molecular weight of 1049.31 g/mol, XLogP of 7.32, 25 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(dimethylamino)ethyl]pyrazol-3-yl]-9-[4-[1-[2-[2-[2-[3-[[9-[4-(1-ethylimino-3-iminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]ethyl-methylamino]ethoxy]ethylimino]-3-iminopropan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-amine is sourced from PubChem (CID 123506359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).