N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine

C118H120Cl2FN13O13 — CID 160663961

IUPACN-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESCC.CC.CC.CC.CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.C[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.Cc1ccccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1.Fc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl.c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C27H23N3O3.C22H23NO5.C21H20ClNO5.C20H14ClFN4.C20H16N4.4C2H6/c1-26(13-31)11-19-29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(24(20)23(21)29)27(26,2)33-19;1-12-5-3-4-6-13(12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-7-8-23(2)11-18(14)27;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;1-2-6-16(7-3-1)22-20-18-9-5-4-8-17(18)19(23-24-20)14-15-10-12-21-13-11-15;4*1-2/h3-10,19,31H,11-13H2,1-2H3,(H,28,32);3-6,9-10,14,18,24-25,27H,7-8,11H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-10,12H,11H2,(H,24,26);1-13H,14H2,(H,22,24);4*1-2H3/t19-,26-,27+;14-,18+;12-,17+;;;;;;/m100....../s1
InChIKeyRMAUPDAJZKQWCA-FWKJJXHISA-N
MW2018.24 g/mol
LogP24.63
Rot. Bonds13

About N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine

N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine (PubChem CID 160663961) has the molecular formula C118H120Cl2FN13O13 and a molecular weight of 2018.24 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
PubChem CID160663961
Molecular FormulaC118H120Cl2FN13O13
Molecular Weight2018.24 g/mol
Exact Mass2015.85
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
SMILESCC.CC.CC.CC.CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.C[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.Cc1ccccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1.Fc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl.c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
InChIInChI=1S/C27H23N3O3.C22H23NO5.C21H20ClNO5.C20H14ClFN4.C20H16N4.4C2H6/c1-26(13-31)11-19-29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(24(20)23(21)29)27(26,2)33-19;1-12-5-3-4-6-13(12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-7-8-23(2)11-18(14)27;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;1-2-6-16(7-3-1)22-20-18-9-5-4-8-17(18)19(23-24-20)14-15-10-12-21-13-11-15;4*1-2/h3-10,19,31H,11-13H2,1-2H3,(H,28,32);3-6,9-10,14,18,24-25,27H,7-8,11H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-10,12H,11H2,(H,24,26);1-13H,14H2,(H,22,24);4*1-2H3/t19-,26-,27+;14-,18+;12-,17+;;;;;;/m100....../s1
InChIKeyRMAUPDAJZKQWCA-FWKJJXHISA-N
XLogP24.63
TPSA358.10 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds13
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002018.24
LogP ≤ 524.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Analyze N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine with MolForge

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Related Compounds

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
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine;(15S,16S,18R)-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
CID 160540176
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;5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-(2-methylphenyl)chromen-4-one;ethane;16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine
CID 160663962

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine (CID 160663961) is N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine is CC.CC.CC.CC.CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.C[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.Cc1ccccc1-c1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1.Fc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Cl.c1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
The InChIKey is RMAUPDAJZKQWCA-FWKJJXHISA-N. The full InChI is InChI=1S/C27H23N3O3.C22H23NO5.C21H20ClNO5.C20H14ClFN4.C20H16N4.4C2H6/c1-26(13-31)11-19-29-17-9-5-3-7-14(17)21-22-16(12-28-25(22)32)20-15-8-4-6-10-18(15)30(24(20)23(21)29)27(26,2)33-19;1-12-5-3-4-6-13(12)19-10-17(26)21-16(25)9-15(24)20(22(21)28-19)14-7-8-23(2)11-18(14)27;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;1-2-6-16(7-3-1)22-20-18-9-5-4-8-17(18)19(23-24-20)14-15-10-12-21-13-11-15;4*1-2/h3-10,19,31H,11-13H2,1-2H3,(H,28,32);3-6,9-10,14,18,24-25,27H,7-8,11H2,1-2H3;2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1-10,12H,11H2,(H,24,26);1-13H,14H2,(H,22,24);4*1-2H3/t19-,26-,27+;14-,18+;12-,17+;;;;;;/m100....../s1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine?
N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine has a molecular weight of 2018.24 g/mol, XLogP of 24.63, 13 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine;2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-2-(2-methylphenyl)chromen-4-one;ethane;(15S,16R,18R)-16-(hydroxymethyl)-15,16-dimethyl-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;N-phenyl-4-(pyridin-4-ylmethyl)phthalazin-1-amine is sourced from PubChem (CID 160663961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).