N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

C123H140Cl6N22O14 — CID 158608445

About N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (PubChem CID 158608445) has the molecular formula C123H140Cl6N22O14 and a molecular weight of 2363.33 g/mol. Its IUPAC name is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 158608445
• Molecular Formula: C123H140Cl6N22O14
• Molecular Weight: 2363.33 g/mol
• Exact Mass: 2358.91
• IUPAC Name: N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(CN2CCN(CC)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(CC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc(N(C)C(=O)Cc2cc(C)cc(OC)c2)ncn1.C=CC(=O)Nc1ccc(CCN(C)C)cc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(CC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2cc(C)no2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1
• InChI: InChI=1S/C33H40Cl2N6O3.C31H38N6O3.C30H35Cl2N5O3.C29H27Cl2N5O5/c1-6-23-17-28(44-5)33(35)26(32(23)34)19-31(43)39(4)29-18-25(36-21-37-29)16-24-10-9-22(15-27(24)38-30(42)7-2)20-41-13-11-40(8-3)12-14-41;1-6-30(38)34-28-20-26(37-12-10-36(7-2)11-13-37)9-8-24(28)18-25-19-29(33-21-32-25)35(4)31(39)17-23-14-22(3)15-27(16-23)40-5;1-7-20-15-25(40-6)30(32)23(29(20)31)17-28(39)37(5)26-16-22(33-18-34-26)14-21-13-19(11-12-36(3)4)9-10-24(21)35-27(38)8-2;1-5-26(37)34-22-9-7-6-8-18(22)11-19-12-25(33-16-32-19)36(15-20-10-17(2)35-41-20)27(38)13-21-28(30)23(39-3)14-24(40-4)29(21)31/h7,9-10,15,17-18,21H,2,6,8,11-14,16,19-20H2,1,3-5H3,(H,38,42);6,8-9,14-16,19-21H,1,7,10-13,17-18H2,2-5H3,(H,34,38);8-10,13,15-16,18H,2,7,11-12,14,17H2,1,3-6H3,(H,35,38);5-10,12,14,16H,1,11,13,15H2,2-4H3,(H,34,37)
• InChIKey: HWNJIYNTDBANCL-UHFFFAOYSA-N
• XLogP: 20.24
• TPSA: 389.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 45
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2363.33
LogP ≤ 5	20.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide (CID 158608445) is N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CN2CCN(CC)CC2)ccc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(CC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Cc1cc(N(C)C(=O)Cc2cc(C)cc(OC)c2)ncn1.C=CC(=O)Nc1ccc(CCN(C)C)cc1Cc1cc(N(C)C(=O)Cc2c(Cl)c(CC)cc(OC)c2Cl)ncn1.C=CC(=O)Nc1ccccc1Cc1cc(N(Cc2cc(C)no2)C(=O)Cc2c(Cl)c(OC)cc(OC)c2Cl)ncn1.

What is the InChIKey of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is HWNJIYNTDBANCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N6O3.C31H38N6O3.C30H35Cl2N5O3.C29H27Cl2N5O5/c1-6-23-17-28(44-5)33(35)26(32(23)34)19-31(43)39(4)29-18-25(36-21-37-29)16-24-10-9-22(15-27(24)38-30(42)7-2)20-41-13-11-40(8-3)12-14-41;1-6-30(38)34-28-20-26(37-12-10-36(7-2)11-13-37)9-8-24(28)18-25-19-29(33-21-32-25)35(4)31(39)17-23-14-22(3)15-27(16-23)40-5;1-7-20-15-25(40-6)30(32)23(29(20)31)17-28(39)37(5)26-16-22(33-18-34-26)14-21-13-19(11-12-36(3)4)9-10-24(21)35-27(38)8-2;1-5-26(37)34-22-9-7-6-8-18(22)11-19-12-25(33-16-32-19)36(15-20-10-17(2)35-41-20)27(38)13-21-28(30)23(39-3)14-24(40-4)29(21)31/h7,9-10,15,17-18,21H,2,6,8,11-14,16,19-20H2,1,3-5H3,(H,38,42);6,8-9,14-16,19-21H,1,7,10-13,17-18H2,2-5H3,(H,34,38);8-10,13,15-16,18H,2,7,11-12,14,17H2,1,3-6H3,(H,35,38);5-10,12,14,16H,1,11,13,15H2,2-4H3,(H,34,37).

What are the key properties of N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide?

N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 2363.33 g/mol, XLogP of 20.24, 45 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-4-[2-(dimethylamino)ethyl]phenyl]prop-2-enamide;N-[2-[[6-[[2-(2,6-dichloro-3-ethyl-5-methoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide;N-[5-(4-ethylpiperazin-1-yl)-2-[[6-[[2-(3-methoxy-5-methylphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 158608445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).