N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline

C104H119B2Cl7F2N28O18 — CID 160965052

About N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline

N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline (PubChem CID 160965052) has the molecular formula C104H119B2Cl7F2N28O18 and a molecular weight of 2357.06 g/mol. Its IUPAC name is N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline.

Molecular Properties

• Compound Name: N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline
• PubChem CID: 160965052
• Molecular Formula: C104H119B2Cl7F2N28O18
• Molecular Weight: 2357.06 g/mol
• Exact Mass: 2352.72
• IUPAC Name: N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline
• SMILES: C#CO/B=N/c1cc(F)ccc1[N+](=O)[O-].C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.CCN1CCN(c2ccc(N)c(NB(C)O)c2)CC1.CCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)C4)c(NC(=O)OC(C)(C)C)c2)CC1.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(C)C2=O)c1Cl.Nc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H40Cl2N8O5.C30H34Cl2N8O4.C15H13Cl3N4O3.C13H23BN4O.C8H4BFN2O3.C6H5FN2O2/c1-8-40-11-13-41(14-12-40)20-9-10-21(22(15-20)37-30(43)47-32(2,3)4)36-29-35-17-19-18-42(31(44)39(5)28(19)38-29)27-25(33)23(45-6)16-24(46-7)26(27)34;1-6-24(41)34-21-14-19(39-12-10-38(7-2)11-13-39)8-9-20(21)35-29-33-16-18-17-40(30(42)37(3)28(18)36-29)27-25(31)22(43-4)15-23(44-5)26(27)32;1-21-13-7(5-19-14(18)20-13)6-22(15(21)23)12-10(16)8(24-2)4-9(25-3)11(12)17;1-3-17-6-8-18(9-7-17)11-4-5-12(15)13(10-11)16-14(2)19;1-2-15-9-11-7-5-6(10)3-4-8(7)12(13)14;7-4-1-2-6(9(10)11)5(8)3-4/h9-10,15-17H,8,11-14,18H2,1-7H3,(H,37,43)(H,35,36,38);6,8-9,14-16H,1,7,10-13,17H2,2-5H3,(H,34,41)(H,33,35,36);4-5H,6H2,1-3H3;4-5,10,16,19H,3,6-9,15H2,1-2H3;1,3-5H;1-3H,8H2
• InChIKey: SXMYWPGSJFUZMS-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 506.47 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 28
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2357.06
LogP ≤ 5	20.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline?

The IUPAC name of N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline (CID 160965052) is N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline.

What is the SMILES notation for N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline?

The canonical SMILES for N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline is C#CO/B=N/c1cc(F)ccc1[N+](=O)[O-].C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.CCN1CCN(c2ccc(N)c(NB(C)O)c2)CC1.CCN1CCN(c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3c(Cl)c(OC)cc(OC)c3Cl)C4)c(NC(=O)OC(C)(C)C)c2)CC1.COc1cc(OC)c(Cl)c(N2Cc3cnc(Cl)nc3N(C)C2=O)c1Cl.Nc1cc(F)ccc1[N+](=O)[O-].

What is the InChIKey of N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline?

The InChIKey is SXMYWPGSJFUZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl2N8O5.C30H34Cl2N8O4.C15H13Cl3N4O3.C13H23BN4O.C8H4BFN2O3.C6H5FN2O2/c1-8-40-11-13-41(14-12-40)20-9-10-21(22(15-20)37-30(43)47-32(2,3)4)36-29-35-17-19-18-42(31(44)39(5)28(19)38-29)27-25(33)23(45-6)16-24(46-7)26(27)34;1-6-24(41)34-21-14-19(39-12-10-38(7-2)11-13-39)8-9-20(21)35-29-33-16-18-17-40(30(42)37(3)28(18)36-29)27-25(31)22(43-4)15-23(44-5)26(27)32;1-21-13-7(5-19-14(18)20-13)6-22(15(21)23)12-10(16)8(24-2)4-9(25-3)11(12)17;1-3-17-6-8-18(9-7-17)11-4-5-12(15)13(10-11)16-14(2)19;1-2-15-9-11-7-5-6(10)3-4-8(7)12(13)14;7-4-1-2-6(9(10)11)5(8)3-4/h9-10,15-17H,8,11-14,18H2,1-7H3,(H,37,43)(H,35,36,38);6,8-9,14-16H,1,7,10-13,17H2,2-5H3,(H,34,41)(H,33,35,36);4-5H,6H2,1-3H3;4-5,10,16,19H,3,6-9,15H2,1-2H3;1,3-5H;1-3H,8H2.

What are the key properties of N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline?

N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline has a molecular weight of 2357.06 g/mol, XLogP of 20.05, 28 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(4-ethylpiperazin-1-yl)phenyl]-methylboronamidic acid;tert-butyl N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]carbamate;7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide;ethynoxy-(5-fluoro-2-nitrophenyl)iminoborane;5-fluoro-2-nitroaniline is sourced from PubChem (CID 160965052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).