2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide

C90H103N29O5 — CID 123390467

About 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide

2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide (PubChem CID 123390467) has the molecular formula C90H103N29O5 and a molecular weight of 1671.01 g/mol. Its IUPAC name is 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
• PubChem CID: 123390467
• Molecular Formula: C90H103N29O5
• Molecular Weight: 1671.01 g/mol
• Exact Mass: 1669.87
• IUPAC Name: 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide
• SMILES: [H]/N=C/C(/C=N/CCOCN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(C(=C/C(C)CC)/C=N/CCOCCN(C)C(=O)Cn4ccc(Nc5ncc6c(n5)-c5c(nn(C)c5-c5ccc(C(/C=N/[H])/C=N/CCC)cc5)CC6)n4)cc2)CC3)n1)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CC(=O)N(C)C)n4)nc2-3)cc1
• InChI: InChI=1S/C90H103N29O5/c1-11-34-93-48-68(45-91)59-15-21-62(22-16-59)86-81-72(106-115(86)9)30-27-66-52-97-89(104-84(66)81)100-74-32-38-118(109-74)54-77(121)112(6)40-43-123-41-35-94-47-67(44-57(3)12-2)58-13-19-61(20-14-58)85-79-70(105-114(85)8)28-25-64-51-98-90(103-82(64)79)101-75-33-39-119(110-75)55-78(122)113(7)56-124-42-36-95-49-69(46-92)60-17-23-63(24-18-60)87-80-71(107-116(87)10)29-26-65-50-96-88(102-83(65)80)99-73-31-37-117(108-73)53-76(120)111(4)5/h13-24,31-33,37-39,44-52,57,68-69,91-92H,11-12,25-30,34-36,40-43,53-56H2,1-10H3,(H,96,99,102,108)(H,97,100,104,109)(H,98,101,103,110)/b67-44+,91-45+,92-46+,93-48+,94-47+,95-49+
• InChIKey: OUAGTJUBRXIFSG-MWRYJHGFSA-N
• XLogP: 11.29
• TPSA: 384.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 38
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.01
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide (CID 123390467) is 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide is [H]/N=C/C(/C=N/CCOCN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(C(=C/C(C)CC)/C=N/CCOCCN(C)C(=O)Cn4ccc(Nc5ncc6c(n5)-c5c(nn(C)c5-c5ccc(C(/C=N/[H])/C=N/CCC)cc5)CC6)n4)cc2)CC3)n1)c1ccc(-c2c3c(nn2C)CCc2cnc(Nc4ccn(CC(=O)N(C)C)n4)nc2-3)cc1.

What is the InChIKey of 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?

The InChIKey is OUAGTJUBRXIFSG-MWRYJHGFSA-N. The full InChI is InChI=1S/C90H103N29O5/c1-11-34-93-48-68(45-91)59-15-21-62(22-16-59)86-81-72(106-115(86)9)30-27-66-52-97-89(104-84(66)81)100-74-32-38-118(109-74)54-77(121)112(6)40-43-123-41-35-94-47-67(44-57(3)12-2)58-13-19-61(20-14-58)85-79-70(105-114(85)8)28-25-64-51-98-90(103-82(64)79)101-75-33-39-119(110-75)55-78(122)113(7)56-124-42-36-95-49-69(46-92)60-17-23-63(24-18-60)87-80-71(107-116(87)10)29-26-65-50-96-88(102-83(65)80)99-73-31-37-117(108-73)53-76(120)111(4)5/h13-24,31-33,37-39,44-52,57,68-69,91-92H,11-12,25-30,34-36,40-43,53-56H2,1-10H3,(H,96,99,102,108)(H,97,100,104,109)(H,98,101,103,110)/b67-44+,91-45+,92-46+,93-48+,94-47+,95-49+.

What are the key properties of 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide?

2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide has a molecular weight of 1671.01 g/mol, XLogP of 11.29, 38 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[9-[4-[1-imino-3-[2-[[[2-[3-[[9-[4-[(Z)-1-[2-[2-[[2-[3-[[9-[4-(1-imino-3-propyliminopropan-2-yl)phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]ethoxy]ethylimino]-4-methylhex-2-en-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]acetyl]-methylamino]methoxy]ethylimino]propan-2-yl]phenyl]-8-methyl-5,6-dihydropyrazolo[3,4-h]quinazolin-2-yl]amino]pyrazol-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 123390467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).