5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride

C61H75ClN18O14S4 — CID 175806945

IUPAC5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride
SMILESCc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CNC(=O)CN(C(=O)O)C(C)(C)C)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1.Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CNC(=O)CN)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1.Cl
InChIInChI=1S/C33H41N9O8S2.C28H33N9O6S2.ClH/c1-22-17-25(19-34)38-31(36-22)40-13-15-41(16-14-40)52(49,50)26-10-8-24(9-11-26)37-30(44)27-18-23(7-12-28(27)39(5)51(6,47)48)20-35-29(43)21-42(32(45)46)33(2,3)4;1-19-14-22(16-29)34-28(32-19)36-10-12-37(13-11-36)45(42,43)23-7-5-21(6-8-23)33-27(39)24-15-20(18-31-26(38)17-30)4-9-25(24)35(2)44(3,40)41;/h7-12,17-18H,13-16,20-21H2,1-6H3,(H,35,43)(H,37,44)(H,45,46);4-9,14-15H,10-13,17-18,30H2,1-3H3,(H,31,38)(H,33,39);1H
InChIKeyNBPCXWZPNSCKPJ-UHFFFAOYSA-N
MW1448.10 g/mol
LogP3.02
Rot. Bonds21

About 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride

5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride (PubChem CID 175806945) has the molecular formula C61H75ClN18O14S4 and a molecular weight of 1448.10 g/mol. Its IUPAC name is 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride
PubChem CID175806945
Molecular FormulaC61H75ClN18O14S4
Molecular Weight1448.10 g/mol
Exact Mass1446.43
IUPAC Name5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride
SMILESCc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CNC(=O)CN(C(=O)O)C(C)(C)C)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1.Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CNC(=O)CN)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1.Cl
InChIInChI=1S/C33H41N9O8S2.C28H33N9O6S2.ClH/c1-22-17-25(19-34)38-31(36-22)40-13-15-41(16-14-40)52(49,50)26-10-8-24(9-11-26)37-30(44)27-18-23(7-12-28(27)39(5)51(6,47)48)20-35-29(43)21-42(32(45)46)33(2,3)4;1-19-14-22(16-29)34-28(32-19)36-10-12-37(13-11-36)45(42,43)23-7-5-21(6-8-23)33-27(39)24-15-20(18-31-26(38)17-30)4-9-25(24)35(2)44(3,40)41;/h7-12,17-18H,13-16,20-21H2,1-6H3,(H,35,43)(H,37,44)(H,45,46);4-9,14-15H,10-13,17-18,30H2,1-3H3,(H,31,38)(H,33,39);1H
InChIKeyNBPCXWZPNSCKPJ-UHFFFAOYSA-N
XLogP3.02
TPSA438.10 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.10
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride with MolForge

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Related Compounds

N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172857480
tert-butyl N-[2-[2-[[3-[[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethoxy]ethyl]carbamate
CID 172748339
5-(3-aminoprop-1-ynyl)-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172726293
5-[[3-(aminomethyl)azetidin-1-yl]methyl]-N-[4-(4-butylpiperazin-1-yl)sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 175806747
1-N-[2-(2-aminoethylamino)ethyl]-3-N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]sulfonylphenyl]-4-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 175806909
N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
CID 176993556
N-[4-[4-[3,5-dichloro-4-(2-trimethylsilylethoxymethoxy)phenyl]piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172800538
N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172831988
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 1007928
1-(4,6-dimethylpyrimidin-2-yl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 108736252
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
4-[[6-methyl-2-[4-(4-propoxyphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 134410116

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride?
The IUPAC name of 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride (CID 175806945) is 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride.
What is the SMILES notation for 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride?
The canonical SMILES for 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride is Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CNC(=O)CN(C(=O)O)C(C)(C)C)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1.Cc1cc(C#N)nc(N2CCN(S(=O)(=O)c3ccc(NC(=O)c4cc(CNC(=O)CN)ccc4N(C)S(C)(=O)=O)cc3)CC2)n1.Cl.
What is the InChIKey of 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride?
The InChIKey is NBPCXWZPNSCKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O8S2.C28H33N9O6S2.ClH/c1-22-17-25(19-34)38-31(36-22)40-13-15-41(16-14-40)52(49,50)26-10-8-24(9-11-26)37-30(44)27-18-23(7-12-28(27)39(5)51(6,47)48)20-35-29(43)21-42(32(45)46)33(2,3)4;1-19-14-22(16-29)34-28(32-19)36-10-12-37(13-11-36)45(42,43)23-7-5-21(6-8-23)33-27(39)24-15-20(18-31-26(38)17-30)4-9-25(24)35(2)44(3,40)41;/h7-12,17-18H,13-16,20-21H2,1-6H3,(H,35,43)(H,37,44)(H,45,46);4-9,14-15H,10-13,17-18,30H2,1-3H3,(H,31,38)(H,33,39);1H.
What are the key properties of 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride?
5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride has a molecular weight of 1448.10 g/mol, XLogP of 3.02, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-aminoacetyl)amino]methyl]-N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide;tert-butyl-[2-[[3-[[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]carbamoyl]-4-[methyl(methylsulfonyl)amino]phenyl]methylamino]-2-oxoethyl]carbamic acid;hydrochloride is sourced from PubChem (CID 175806945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).