N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate

C140H135Cl3F2N22O18 — CID 159030004

About N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate

N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate (PubChem CID 159030004) has the molecular formula C140H135Cl3F2N22O18 and a molecular weight of 2558.11 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate.

Molecular Properties

• Compound Name: N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate
• PubChem CID: 159030004
• Molecular Formula: C140H135Cl3F2N22O18
• Molecular Weight: 2558.11 g/mol
• Exact Mass: 2554.94
• IUPAC Name: N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate
• SMILES: C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1.COc1cc2cnnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Fc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl.O
• InChI: InChI=1S/C29H31N7O.C26H21N3O4.C22H24ClFN4O3.C22H23N3O4.C21H20ClNO5.C20H14ClFN4.H2O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28;1-29-20-11-15-14-25-27-22(26-16-3-4-19(24)18(23)12-16)17(15)13-21(20)31-8-2-5-28-6-9-30-10-7-28;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;21-17-12-14(5-6-18(17)22)24-20-16-4-2-1-3-15(16)19(25-26-20)11-13-7-9-23-10-8-13;/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-9,18,30,32H,10-12H2,1H3,(H,27,31);3-4,11-14H,2,5-10H2,1H3,(H,26,27);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-10,12H,11H2,(H,24,26);1H2
• InChIKey: YHGPFRWNKVGDSG-UHFFFAOYSA-N
• XLogP: 23.38
• TPSA: 494.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2558.11
LogP ≤ 5	23.38
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate?

The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate (CID 159030004) is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate.

What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate?

The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate is C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1.CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O.CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1.COc1cc2cnnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Fc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl.O.

What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate?

The InChIKey is YHGPFRWNKVGDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O.C26H21N3O4.C22H24ClFN4O3.C22H23N3O4.C21H20ClNO5.C20H14ClFN4.H2O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28;1-29-20-11-15-14-25-27-22(26-16-3-4-19(24)18(23)12-16)17(15)13-21(20)31-8-2-5-28-6-9-30-10-7-28;1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22;1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;21-17-12-14(5-6-18(17)22)24-20-16-4-2-1-3-15(16)19(25-26-20)11-13-7-9-23-10-8-13;/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2-9,18,30,32H,10-12H2,1H3,(H,27,31);3-4,11-14H,2,5-10H2,1H3,(H,26,27);1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25);2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-10,12H,11H2,(H,24,26);1H2.

What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate?

N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate has a molecular weight of 2558.11 g/mol, XLogP of 23.38, 32 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-(3-morpholin-4-ylpropoxy)phthalazin-1-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrate is sourced from PubChem (CID 159030004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).