(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid

C115H147Cl3N30O13 — CID 158817360

IUPAC(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C=CC(=O)O.CN1CCN(C(=O)c2ccc(N)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3nc(Cl)ccc3C(N)=O)cc2)CC1.C[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C[C@H]1CCNC1.NC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C25H31N7O3.2C23H30N6O2.C18H20ClN5O2.C12H17N3O.C6H4Cl2N2O.C5H11N.C3H4O2/c1-3-22(33)27-19-10-11-32(16-19)21-9-8-20(23(26)34)24(29-21)28-18-6-4-17(5-7-18)25(35)31-14-12-30(2)13-15-31;2*1-16-9-10-29(15-16)20-8-7-19(21(24)30)22(26-20)25-18-5-3-17(4-6-18)23(31)28-13-11-27(2)12-14-28;1-23-8-10-24(11-9-23)18(26)12-2-4-13(5-3-12)21-17-14(16(20)25)6-7-15(19)22-17;1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10;7-4-2-1-3(6(9)11)5(8)10-4;1-5-2-3-6-4-5;1-2-3(4)5/h3-9,19H,1,10-16H2,2H3,(H2,26,34)(H,27,33)(H,28,29);2*3-8,16H,9-15H2,1-2H3,(H2,24,30)(H,25,26);2-7H,8-11H2,1H3,(H2,20,25)(H,21,22);2-5H,6-9,13H2,1H3;1-2H,(H2,9,11);5-6H,2-4H2,1H3;2H,1H2,(H,4,5)/t19-;2*16-;;;;5-;/m000...0./s1
InChIKeyIVKWUQJJKAOAJP-IGQCKWQLSA-N
MW2264.00 g/mol
LogP10.49
Rot. Bonds24

About (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid

(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid (PubChem CID 158817360) has the molecular formula C115H147Cl3N30O13 and a molecular weight of 2264.00 g/mol. Its IUPAC name is (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid.

Molecular Properties

Compound Name(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid
PubChem CID158817360
Molecular FormulaC115H147Cl3N30O13
Molecular Weight2264.00 g/mol
Exact Mass2261.08
IUPAC Name(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid
SMILESC=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C=CC(=O)O.CN1CCN(C(=O)c2ccc(N)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3nc(Cl)ccc3C(N)=O)cc2)CC1.C[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C[C@H]1CCNC1.NC(=O)c1ccc(Cl)nc1Cl
InChIInChI=1S/C25H31N7O3.2C23H30N6O2.C18H20ClN5O2.C12H17N3O.C6H4Cl2N2O.C5H11N.C3H4O2/c1-3-22(33)27-19-10-11-32(16-19)21-9-8-20(23(26)34)24(29-21)28-18-6-4-17(5-7-18)25(35)31-14-12-30(2)13-15-31;2*1-16-9-10-29(15-16)20-8-7-19(21(24)30)22(26-20)25-18-5-3-17(4-6-18)23(31)28-13-11-27(2)12-14-28;1-23-8-10-24(11-9-23)18(26)12-2-4-13(5-3-12)21-17-14(16(20)25)6-7-15(19)22-17;1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10;7-4-2-1-3(6(9)11)5(8)10-4;1-5-2-3-6-4-5;1-2-3(4)5/h3-9,19H,1,10-16H2,2H3,(H2,26,34)(H,27,33)(H,28,29);2*3-8,16H,9-15H2,1-2H3,(H2,24,30)(H,25,26);2-7H,8-11H2,1H3,(H2,20,25)(H,21,22);2-5H,6-9,13H2,1H3;1-2H,(H2,9,11);5-6H,2-4H2,1H3;2H,1H2,(H,4,5)/t19-;2*16-;;;;5-;/m000...0./s1
InChIKeyIVKWUQJJKAOAJP-IGQCKWQLSA-N
XLogP10.49
TPSA559.94 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds24
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002264.00
LogP ≤ 510.49
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid?
The IUPAC name of (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid (CID 158817360) is (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid.
What is the SMILES notation for (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid?
The canonical SMILES for (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid is C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C=CC(=O)O.CN1CCN(C(=O)c2ccc(N)cc2)CC1.CN1CCN(C(=O)c2ccc(Nc3nc(Cl)ccc3C(N)=O)cc2)CC1.C[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)C1.C[C@H]1CCNC1.NC(=O)c1ccc(Cl)nc1Cl.
What is the InChIKey of (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid?
The InChIKey is IVKWUQJJKAOAJP-IGQCKWQLSA-N. The full InChI is InChI=1S/C25H31N7O3.2C23H30N6O2.C18H20ClN5O2.C12H17N3O.C6H4Cl2N2O.C5H11N.C3H4O2/c1-3-22(33)27-19-10-11-32(16-19)21-9-8-20(23(26)34)24(29-21)28-18-6-4-17(5-7-18)25(35)31-14-12-30(2)13-15-31;2*1-16-9-10-29(15-16)20-8-7-19(21(24)30)22(26-20)25-18-5-3-17(4-6-18)23(31)28-13-11-27(2)12-14-28;1-23-8-10-24(11-9-23)18(26)12-2-4-13(5-3-12)21-17-14(16(20)25)6-7-15(19)22-17;1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10;7-4-2-1-3(6(9)11)5(8)10-4;1-5-2-3-6-4-5;1-2-3(4)5/h3-9,19H,1,10-16H2,2H3,(H2,26,34)(H,27,33)(H,28,29);2*3-8,16H,9-15H2,1-2H3,(H2,24,30)(H,25,26);2-7H,8-11H2,1H3,(H2,20,25)(H,21,22);2-5H,6-9,13H2,1H3;1-2H,(H2,9,11);5-6H,2-4H2,1H3;2H,1H2,(H,4,5)/t19-;2*16-;;;;5-;/m000...0./s1.
What are the key properties of (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid?
(4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid has a molecular weight of 2264.00 g/mol, XLogP of 10.49, 24 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(4-methylpiperazin-1-yl)methanone;6-chloro-2-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridine-3-carboxamide;2,6-dichloropyridine-3-carboxamide;bis(2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-methylpyrrolidin-1-yl]pyridine-3-carboxamide);2-[4-(4-methylpiperazine-1-carbonyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide;(3S)-3-methylpyrrolidine;prop-2-enoic acid is sourced from PubChem (CID 158817360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).