3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C137H156FN25O15 — CID 158788721

About 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 158788721) has the molecular formula C137H156FN25O15 and a molecular weight of 2411.91 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 158788721
• Molecular Formula: C137H156FN25O15
• Molecular Weight: 2411.91 g/mol
• Exact Mass: 2410.22
• IUPAC Name: 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.CC1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1.CO[C@@H](C(=O)N1CC2=C(C1)C(NC(=O)c1ccc(N3CCN(C)CC3)cc1)=NC2)c1ccccc1.COc1cc2c(Nc3ccc(CC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C31H38N8O4.C30H32N4O4.C27H31N5O3.C26H30FN7O3.C23H25NO/c1-22-10-12-37(13-11-22)28(40)24-4-8-26(9-5-24)33-31(41)32-25-6-2-23(3-7-25)27-34-29(38-14-18-42-19-15-38)36-30(35-27)39-16-20-43-21-17-39;1-36-28-19-25-26(20-29(28)38-15-5-12-34-13-16-37-17-14-34)31-21-32-30(25)33-24-10-8-22(9-11-24)18-27(35)23-6-3-2-4-7-23;1-30-12-14-31(15-13-30)22-10-8-20(9-11-22)26(33)29-25-23-18-32(17-21(23)16-28-25)27(34)24(35-2)19-6-4-3-5-7-19;1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19;1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h2-9,22H,10-21H2,1H3,(H2,32,33,41);2-4,6-11,19-21H,5,12-18H2,1H3,(H,31,32,33);3-11,24H,12-18H2,1-2H3,(H,28,29,33);3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33);3-13,16,18H,14-15,17H2,1-2H3/t;;24-;;/m..1../s1
• InChIKey: IRZTXFPZBVVNPR-VIBBVYOBSA-N
• XLogP: 19.57
• TPSA: 436.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 42
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2411.91
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 158788721) is 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.CC1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1.CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1.CO[C@@H](C(=O)N1CC2=C(C1)C(NC(=O)c1ccc(N3CCN(C)CC3)cc1)=NC2)c1ccccc1.COc1cc2c(Nc3ccc(CC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is IRZTXFPZBVVNPR-VIBBVYOBSA-N. The full InChI is InChI=1S/C31H38N8O4.C30H32N4O4.C27H31N5O3.C26H30FN7O3.C23H25NO/c1-22-10-12-37(13-11-22)28(40)24-4-8-26(9-5-24)33-31(41)32-25-6-2-23(3-7-25)27-34-29(38-14-18-42-19-15-38)36-30(35-27)39-16-20-43-21-17-39;1-36-28-19-25-26(20-29(28)38-15-5-12-34-13-16-37-17-14-34)31-21-32-30(25)33-24-10-8-22(9-11-24)18-27(35)23-6-3-2-4-7-23;1-30-12-14-31(15-13-30)22-10-8-20(9-11-22)26(33)29-25-23-18-32(17-21(23)16-28-25)27(34)24(35-2)19-6-4-3-5-7-19;1-2-34(10-11-35)9-4-12-37-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(36)30-19-6-3-5-18(27)13-19;1-18(2)24(17-19-8-4-3-5-9-19)15-14-23(25)22-13-12-20-10-6-7-11-21(20)16-22/h2-9,22H,10-21H2,1H3,(H2,32,33,41);2-4,6-11,19-21H,5,12-18H2,1H3,(H,31,32,33);3-11,24H,12-18H2,1-2H3,(H,28,29,33);3,5-8,13-14,16-17,35H,2,4,9-12,15H2,1H3,(H,30,36)(H2,28,29,31,32,33);3-13,16,18H,14-15,17H2,1-2H3/t;;24-;;/m..1../s1.

What are the key properties of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?

3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 2411.91 g/mol, XLogP of 19.57, 42 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(4-methylpiperidine-1-carbonyl)phenyl]urea;2-[3-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]quinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;2-[4-[[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-1-phenylethanone;N-[5-[(2R)-2-methoxy-2-phenylacetyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrrol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 158788721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).