tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride

C88H105BrClN15O7S3 — CID 160993780

IUPACtert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride
SMILESC1COCCN1.CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1.C[C@@H](Nc1nncc2ccc(Br)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1.C[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1.Cl
InChIInChI=1S/C31H37N5O3S.C27H29BrN4O2S.C26H29N5OS.C4H9NO.ClH/c1-21(33-29-27-17-25(36-12-14-38-15-13-36)11-10-22(27)18-32-34-29)28-16-24(20-40-28)26-9-7-6-8-23(26)19-35(5)30(37)39-31(2,3)4;1-17(30-25-23-13-21(28)11-10-18(23)14-29-31-25)24-12-20(16-35-24)22-9-7-6-8-19(22)15-32(5)26(33)34-27(2,3)4;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;1-3-6-4-2-5-1;/h6-11,16-18,20-21H,12-15,19H2,1-5H3,(H,33,34);6-14,16-17H,15H2,1-5H3,(H,30,31);3-8,13-14,16-18,27H,9-12,15H2,1-2H3,(H,29,30);5H,1-4H2;1H/t21-;17-;18-;;/m111../s1
InChIKeyLMJLEGROXQGTAW-FGXDMYMNSA-N
MW1696.46 g/mol
LogP19.51
Rot. Bonds20

About tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride

tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride (PubChem CID 160993780) has the molecular formula C88H105BrClN15O7S3 and a molecular weight of 1696.46 g/mol. Its IUPAC name is tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride
PubChem CID160993780
Molecular FormulaC88H105BrClN15O7S3
Molecular Weight1696.46 g/mol
Exact Mass1693.64
IUPAC Nametert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride
SMILESC1COCCN1.CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1.C[C@@H](Nc1nncc2ccc(Br)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1.C[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1.Cl
InChIInChI=1S/C31H37N5O3S.C27H29BrN4O2S.C26H29N5OS.C4H9NO.ClH/c1-21(33-29-27-17-25(36-12-14-38-15-13-36)11-10-22(27)18-32-34-29)28-16-24(20-40-28)26-9-7-6-8-23(26)19-35(5)30(37)39-31(2,3)4;1-17(30-25-23-13-21(28)11-10-18(23)14-29-31-25)24-12-20(16-35-24)22-9-7-6-8-19(22)15-32(5)26(33)34-27(2,3)4;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;1-3-6-4-2-5-1;/h6-11,16-18,20-21H,12-15,19H2,1-5H3,(H,33,34);6-14,16-17H,15H2,1-5H3,(H,30,31);3-8,13-14,16-18,27H,9-12,15H2,1-2H3,(H,29,30);5H,1-4H2;1H/t21-;17-;18-;;/m111../s1
InChIKeyLMJLEGROXQGTAW-FGXDMYMNSA-N
XLogP19.51
TPSA230.74 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001696.46
LogP ≤ 519.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride with MolForge

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Related Compounds

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-[(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
7-N,7-N-dimethyl-1-N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazine-1,7-diamine;4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;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;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one;N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
CID 160427881
tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate
CID 160993781
6,7-dimethyl-N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]phthalazin-1-amine;4-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]phthalazin-6-yl]piperazin-2-one;N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-6,7-dimethylphthalazin-1-amine;4-[4-[[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]phthalazin-6-yl]piperazin-2-one;N-[(1R)-1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;N-[1-[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
CID 167612645

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride?
The IUPAC name of tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride (CID 160993780) is tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride?
The canonical SMILES for tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride is C1COCCN1.CNCc1ccccc1-c1csc([C@@H](C)Nc2nncc3ccc(N4CCOCC4)cc23)c1.C[C@@H](Nc1nncc2ccc(Br)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1.C[C@@H](Nc1nncc2ccc(N3CCOCC3)cc12)c1cc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)cs1.Cl.
What is the InChIKey of tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride?
The InChIKey is LMJLEGROXQGTAW-FGXDMYMNSA-N. The full InChI is InChI=1S/C31H37N5O3S.C27H29BrN4O2S.C26H29N5OS.C4H9NO.ClH/c1-21(33-29-27-17-25(36-12-14-38-15-13-36)11-10-22(27)18-32-34-29)28-16-24(20-40-28)26-9-7-6-8-23(26)19-35(5)30(37)39-31(2,3)4;1-17(30-25-23-13-21(28)11-10-18(23)14-29-31-25)24-12-20(16-35-24)22-9-7-6-8-19(22)15-32(5)26(33)34-27(2,3)4;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;1-3-6-4-2-5-1;/h6-11,16-18,20-21H,12-15,19H2,1-5H3,(H,33,34);6-14,16-17H,15H2,1-5H3,(H,30,31);3-8,13-14,16-18,27H,9-12,15H2,1-2H3,(H,29,30);5H,1-4H2;1H/t21-;17-;18-;;/m111../s1.
What are the key properties of tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride?
tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride has a molecular weight of 1696.46 g/mol, XLogP of 19.51, 20 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[5-[(1R)-1-[(7-bromophthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[(7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]thiophen-3-yl]phenyl]methyl]carbamate;N-[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]-7-morpholin-4-ylphthalazin-1-amine;morpholine;hydrochloride is sourced from PubChem (CID 160993780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).