7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

C147H171N31O3S3 — CID 167618855

About 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one

7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (PubChem CID 167618855) has the molecular formula C147H171N31O3S3 and a molecular weight of 2516.40 g/mol. Its IUPAC name is 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

Molecular Properties

• Compound Name: 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
• PubChem CID: 167618855
• Molecular Formula: C147H171N31O3S3
• Molecular Weight: 2516.40 g/mol
• Exact Mass: 2514.33
• IUPAC Name: 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one
• SMILES: CC(Nc1nncc2ccc(N3CCOCC3)cc12)c1ccc(-c2ccccc2CN(C)C)s1.CNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N(C)C)cc23)s1.CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1.Cc1cccc([C@@H](C)Nc2nncc3ccc(N4CC(C(=O)N(C)C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nncc3ccc(N4CCN(C)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nncc3ccc(N4C[C@@H]5NCC[C@@H]54)cc23)c1C
• InChI: InChI=1S/C27H31N5OS.C26H28N6OS.C24H29N5O.C24H27N5S.C23H27N5.C23H29N5/c1-19(25-10-11-26(34-25)23-7-5-4-6-21(23)18-31(2)3)29-27-24-16-22(32-12-14-33-15-13-32)9-8-20(24)17-28-30-27;1-17(24-11-20(16-34-24)22-6-4-3-5-18(22)13-27-2)30-26-23-12-21(8-7-19(23)14-29-31-26)32-10-9-28-15-25(32)33;1-15-7-6-8-21(16(15)2)17(3)26-23-22-11-20(10-9-18(22)12-25-27-23)29-13-19(14-29)24(30)28(4)5;1-16(22-11-12-23(30-22)20-8-6-5-7-17(20)14-25-2)27-24-21-13-19(29(3)4)10-9-18(21)15-26-28-24;1-14-5-4-6-19(15(14)2)16(3)26-23-20-11-18(8-7-17(20)12-25-27-23)28-13-21-22(28)9-10-24-21;1-16-6-5-7-21(17(16)2)18(3)25-23-22-14-20(9-8-19(22)15-24-26-23)28-12-10-27(4)11-13-28/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,30);3-8,11-12,14,16-17,27-28H,9-10,13,15H2,1-2H3,(H,30,31);6-12,17,19H,13-14H2,1-5H3,(H,26,27);5-13,15-16,25H,14H2,1-4H3,(H,27,28);4-8,11-12,16,21-22,24H,9-10,13H2,1-3H3,(H,26,27);5-9,14-15,18H,10-13H2,1-4H3,(H,25,26)/t;2*17-;16-;16-,21+,22+;18-/m.11111/s1
• InChIKey: MDKNACLAPAPMTD-BDWUBFNDSA-N
• XLogP: 27.02
• TPSA: 347.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 34
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2516.40
LogP ≤ 5	27.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?

The IUPAC name of 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one (CID 167618855) is 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one.

What is the SMILES notation for 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?

The canonical SMILES for 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is CC(Nc1nncc2ccc(N3CCOCC3)cc12)c1ccc(-c2ccccc2CN(C)C)s1.CNCc1ccccc1-c1ccc([C@@H](C)Nc2nncc3ccc(N(C)C)cc23)s1.CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCNCC4=O)cc23)c1.Cc1cccc([C@@H](C)Nc2nncc3ccc(N4CC(C(=O)N(C)C)C4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nncc3ccc(N4CCN(C)CC4)cc23)c1C.Cc1cccc([C@@H](C)Nc2nncc3ccc(N4C[C@@H]5NCC[C@@H]54)cc23)c1C.

What is the InChIKey of 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?

The InChIKey is MDKNACLAPAPMTD-BDWUBFNDSA-N. The full InChI is InChI=1S/C27H31N5OS.C26H28N6OS.C24H29N5O.C24H27N5S.C23H27N5.C23H29N5/c1-19(25-10-11-26(34-25)23-7-5-4-6-21(23)18-31(2)3)29-27-24-16-22(32-12-14-33-15-13-32)9-8-20(24)17-28-30-27;1-17(24-11-20(16-34-24)22-6-4-3-5-18(22)13-27-2)30-26-23-12-21(8-7-19(23)14-29-31-26)32-10-9-28-15-25(32)33;1-15-7-6-8-21(16(15)2)17(3)26-23-22-11-20(10-9-18(22)12-25-27-23)29-13-19(14-29)24(30)28(4)5;1-16(22-11-12-23(30-22)20-8-6-5-7-17(20)14-25-2)27-24-21-13-19(29(3)4)10-9-18(21)15-26-28-24;1-14-5-4-6-19(15(14)2)16(3)26-23-20-11-18(8-7-17(20)12-25-27-23)28-13-21-22(28)9-10-24-21;1-16-6-5-7-21(17(16)2)18(3)25-23-22-14-20(9-8-19(22)15-24-26-23)28-12-10-27(4)11-13-28/h4-11,16-17,19H,12-15,18H2,1-3H3,(H,29,30);3-8,11-12,14,16-17,27-28H,9-10,13,15H2,1-2H3,(H,30,31);6-12,17,19H,13-14H2,1-5H3,(H,26,27);5-13,15-16,25H,14H2,1-4H3,(H,27,28);4-8,11-12,16,21-22,24H,9-10,13H2,1-3H3,(H,26,27);5-9,14-15,18H,10-13H2,1-4H3,(H,25,26)/t;2*17-;16-;16-,21+,22+;18-/m.11111/s1.

What are the key properties of 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one?

7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one has a molecular weight of 2516.40 g/mol, XLogP of 27.02, 34 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,5S)-2,6-diazabicyclo[3.2.0]heptan-6-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]phthalazin-1-amine;N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]-N,N-dimethylazetidine-3-carboxamide;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-7-(4-methylpiperazin-1-yl)phthalazin-1-amine;1-[4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one is sourced from PubChem (CID 167618855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).