N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate

C61H70N10O5S3 — CID 158635219

IUPACN-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1.COS(=O)(=O)c1ccc(C)cc1.C[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C)cs1
InChIInChI=1S/C27H31N5OS.C26H29N5OS.C8H10O3S/c1-19(26-14-22(18-34-26)24-7-5-4-6-21(24)17-31(2)3)29-27-25-15-23(32-10-12-33-13-11-32)9-8-20(25)16-28-30-27;1-18(25-13-21(17-33-25)23-6-4-3-5-19(23)15-27-2)29-26-24-14-22(31-9-11-32-12-10-31)8-7-20(24)16-28-30-26;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H,29,30);3-8,13-14,16-18,27H,9-12,15H2,1-2H3,(H,29,30);3-6H,1-2H3/t19-;18-;/m11./s1
InChIKeyHZROHVODKGOGMR-YFWBCSABSA-N
MW1119.50 g/mol
LogP11.85
Rot. Bonds16

About N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate

N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate (PubChem CID 158635219) has the molecular formula C61H70N10O5S3 and a molecular weight of 1119.50 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound NameN-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate
PubChem CID158635219
Molecular FormulaC61H70N10O5S3
Molecular Weight1119.50 g/mol
Exact Mass1118.47
IUPAC NameN-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate
SMILESCNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1.COS(=O)(=O)c1ccc(C)cc1.C[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C)cs1
InChIInChI=1S/C27H31N5OS.C26H29N5OS.C8H10O3S/c1-19(26-14-22(18-34-26)24-7-5-4-6-21(24)17-31(2)3)29-27-25-15-23(32-10-12-33-13-11-32)9-8-20(25)16-28-30-27;1-18(25-13-21(17-33-25)23-6-4-3-5-19(23)15-27-2)29-26-24-14-22(31-9-11-32-12-10-31)8-7-20(24)16-28-30-26;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H,29,30);3-8,13-14,16-18,27H,9-12,15H2,1-2H3,(H,29,30);3-6H,1-2H3/t19-;18-;/m11./s1
InChIKeyHZROHVODKGOGMR-YFWBCSABSA-N
XLogP11.85
TPSA159.20 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.50
LogP ≤ 511.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

US11702418, Example 1-18
CID 156527032
US11702418, Example 2-1
CID 156495634
US11702418, Example 1-3
CID 156495719
US11702418, Example 1-23
CID 156526604
US11702418, Example 1-15
CID 156526875
tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate;N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-amine
CID 161903128
N-[1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
CID 156495635
methyl-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamic acid
CID 156495712
methyl N-[[2-[5-[1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate
CID 156495716
Methyl-[[2-[5-[1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamic acid
CID 156495717
N-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
CID 156495722
(1S)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(7-morpholin-4-ylphthalazin-1-yl)methanediamine
CID 156526606

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate?
The IUPAC name of N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate (CID 158635219) is N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate.
What is the SMILES notation for N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate?
The canonical SMILES for N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate is CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1.COS(=O)(=O)c1ccc(C)cc1.C[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C)cs1.
What is the InChIKey of N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate?
The InChIKey is HZROHVODKGOGMR-YFWBCSABSA-N. The full InChI is InChI=1S/C27H31N5OS.C26H29N5OS.C8H10O3S/c1-19(26-14-22(18-34-26)24-7-5-4-6-21(24)17-31(2)3)29-27-25-15-23(32-10-12-33-13-11-32)9-8-20(25)16-28-30-27;1-18(25-13-21(17-33-25)23-6-4-3-5-19(23)15-27-2)29-26-24-14-22(31-9-11-32-12-10-31)8-7-20(24)16-28-30-26;1-7-3-5-8(6-4-7)12(9,10)11-2/h4-9,14-16,18-19H,10-13,17H2,1-3H3,(H,29,30);3-8,13-14,16-18,27H,9-12,15H2,1-2H3,(H,29,30);3-6H,1-2H3/t19-;18-;/m11./s1.
What are the key properties of N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate?
N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate has a molecular weight of 1119.50 g/mol, XLogP of 11.85, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158635219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).