4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine

C66H85N13O8S2 — CID 142946329

IUPAC4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine
SMILESC=C(/N=C(/N=C\CC)Nc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.CC.CCCN1CCCC1.CCCNS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)n2)cc1
InChIInChI=1S/C31H34N6O4S.C26H30N6O4S.C7H15N.C2H6/c1-4-18-32-31(34-27-14-10-26(11-15-27)30(39)37-21-19-36(20-22-37)24(3)38)33-23(2)25-12-16-29(17-13-25)42(40,41)35-28-8-6-5-7-9-28;1-3-13-28-37(35,36)23-10-6-20(7-11-23)24-12-14-27-26(30-24)29-22-8-4-21(5-9-22)25(34)32-17-15-31(16-18-32)19(2)33;1-2-5-8-6-3-4-7-8;1-2/h5-18,35H,2,4,19-22H2,1,3H3,(H,33,34);4-12,14,28H,3,13,15-18H2,1-2H3,(H,27,29,30);2-7H2,1H3;1-2H3/b32-18-;;;
InChIKeyHUSFYUQGVUAGRD-OPVPEVOISA-N
MW1252.62 g/mol
LogP10.11
Rot. Bonds18

About 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine

4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine (PubChem CID 142946329) has the molecular formula C66H85N13O8S2 and a molecular weight of 1252.62 g/mol. Its IUPAC name is 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine.

Molecular Properties

Compound Name4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine
PubChem CID142946329
Molecular FormulaC66H85N13O8S2
Molecular Weight1252.62 g/mol
Exact Mass1251.61
IUPAC Name4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine
SMILESC=C(/N=C(/N=C\CC)Nc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.CC.CCCN1CCCC1.CCCNS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)n2)cc1
InChIInChI=1S/C31H34N6O4S.C26H30N6O4S.C7H15N.C2H6/c1-4-18-32-31(34-27-14-10-26(11-15-27)30(39)37-21-19-36(20-22-37)24(3)38)33-23(2)25-12-16-29(17-13-25)42(40,41)35-28-8-6-5-7-9-28;1-3-13-28-37(35,36)23-10-6-20(7-11-23)24-12-14-27-26(30-24)29-22-8-4-21(5-9-22)25(34)32-17-15-31(16-18-32)19(2)33;1-2-5-8-6-3-4-7-8;1-2/h5-18,35H,2,4,19-22H2,1,3H3,(H,33,34);4-12,14,28H,3,13,15-18H2,1-2H3,(H,27,29,30);2-7H2,1H3;1-2H3/b32-18-;;;
InChIKeyHUSFYUQGVUAGRD-OPVPEVOISA-N
XLogP10.11
TPSA251.38 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001252.62
LogP ≤ 510.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine with MolForge

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Related Compounds

Urea deriv. 36
CID 5329842
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
(S)-3-(3-(Aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-(2-(dibutylamino)pyrimidin-4-yl)-N-(naphthalen-2-ylsulfonyl)benzamide
CID 70690001
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-2-[[2-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl]disulfanyl]benzamide
CID 465350
4-(2-oxopyrrolidin-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2087860
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2147304
4-(2,5-dioxopyrrolidin-1-yl)-N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}benzamide
CID 2147320
N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2343643
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2428332
1-N,4-N-bis[4-(2,4-diamino-1-ethylpyrimidin-1-ium-5-yl)phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21127522
1-N,4-N-bis[4-[(2-amino-1-methylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide;bis(4-methylbenzenesulfonate)
CID 21128081
4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-benzamide
CID 44353953

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine?
The IUPAC name of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine (CID 142946329) is 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine.
What is the SMILES notation for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine?
The canonical SMILES for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine is C=C(/N=C(/N=C\CC)Nc1ccc(C(=O)N2CCN(C(C)=O)CC2)cc1)c1ccc(S(=O)(=O)Nc2ccccc2)cc1.CC.CCCN1CCCC1.CCCNS(=O)(=O)c1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C(C)=O)CC4)cc3)n2)cc1.
What is the InChIKey of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine?
The InChIKey is HUSFYUQGVUAGRD-OPVPEVOISA-N. The full InChI is InChI=1S/C31H34N6O4S.C26H30N6O4S.C7H15N.C2H6/c1-4-18-32-31(34-27-14-10-26(11-15-27)30(39)37-21-19-36(20-22-37)24(3)38)33-23(2)25-12-16-29(17-13-25)42(40,41)35-28-8-6-5-7-9-28;1-3-13-28-37(35,36)23-10-6-20(7-11-23)24-12-14-27-26(30-24)29-22-8-4-21(5-9-22)25(34)32-17-15-31(16-18-32)19(2)33;1-2-5-8-6-3-4-7-8;1-2/h5-18,35H,2,4,19-22H2,1,3H3,(H,33,34);4-12,14,28H,3,13,15-18H2,1-2H3,(H,27,29,30);2-7H2,1H3;1-2H3/b32-18-;;;.
What are the key properties of 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine?
4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine has a molecular weight of 1252.62 g/mol, XLogP of 10.11, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-acetylpiperazine-1-carbonyl)anilino]pyrimidin-4-yl]-N-propylbenzenesulfonamide;(3Z)-1-[4-(4-acetylpiperazine-1-carbonyl)phenyl]-2-[1-[4-(phenylsulfamoyl)phenyl]ethenyl]-3-propylideneguanidine;ethane;1-propylpyrrolidine is sourced from PubChem (CID 142946329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).