3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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

C106H118FN17O11 — CID 161422203

IUPAC3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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
SMILESCC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.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
InChIInChI=1S/C30H32N4O4.C27H31N5O3.C26H30FN7O3.C23H25NO/c1-36-28-19-25-26(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/h2-4,6-11,19-21H,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
InChIKeyVWWPDNXUHQOPLD-FSWRCWGUSA-N
MW1825.22 g/mol
LogP15.84
Rot. Bonds36

About 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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;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 161422203) has the molecular formula C106H118FN17O11 and a molecular weight of 1825.22 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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 Name3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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 CID161422203
Molecular FormulaC106H118FN17O11
Molecular Weight1825.22 g/mol
Exact Mass1823.92
IUPAC Name3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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
SMILESCC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1.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
InChIInChI=1S/C30H32N4O4.C27H31N5O3.C26H30FN7O3.C23H25NO/c1-36-28-19-25-26(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/h2-4,6-11,19-21H,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
InChIKeyVWWPDNXUHQOPLD-FSWRCWGUSA-N
XLogP15.84
TPSA311.89 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms135
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001825.22
LogP ≤ 515.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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;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 161422203) is 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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;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;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.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;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 VWWPDNXUHQOPLD-FSWRCWGUSA-N. The full InChI is InChI=1S/C30H32N4O4.C27H31N5O3.C26H30FN7O3.C23H25NO/c1-36-28-19-25-26(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/h2-4,6-11,19-21H,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;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;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 1825.22 g/mol, XLogP of 15.84, 36 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(propan-2-yl)amino]-1-naphthalen-2-ylpropan-1-one;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 161422203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).