N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C115H137N31O8S2 — CID 158064898

About N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158064898) has the molecular formula C115H137N31O8S2 and a molecular weight of 2145.70 g/mol. Its IUPAC name is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 158064898
• Molecular Formula: C115H137N31O8S2
• Molecular Weight: 2145.70 g/mol
• Exact Mass: 2144.07
• IUPAC Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(CC)CC.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCNC(C)(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H36N8O2S.2C29H36N8O2.C26H29N7O2S/c1-4-31(40)36-25-16-26(35-30-17-24(32-19-33-30)21-5-6-23-29(15-21)42-20-34-23)28(41-3)18-27(25)39-9-7-22(8-10-39)38-13-11-37(2)12-14-38;1-8-28(38)35-22-14-23(26(39-7)16-25(22)36(5)12-11-32-29(2,3)4)34-27-15-21(30-18-31-27)19-9-10-24-20(13-19)17-33-37(24)6;1-7-29(38)34-23-15-24(27(39-6)17-26(23)35(4)12-13-37(8-2)9-3)33-28-16-22(30-19-31-28)20-10-11-25-21(14-20)18-32-36(25)5;1-6-26(34)31-20-12-21(23(35-5)14-22(20)33(4)10-9-32(2)3)30-25-13-19(27-15-28-25)17-7-8-18-24(11-17)36-16-29-18/h4-6,15-20,22H,1,7-14H2,2-3H3,(H,36,40)(H,32,33,35);8-10,13-18,32H,1,11-12H2,2-7H3,(H,35,38)(H,30,31,34);7,10-11,14-19H,1,8-9,12-13H2,2-6H3,(H,34,38)(H,30,31,33);6-8,11-16H,1,9-10H2,2-5H3,(H,31,34)(H,27,28,30)
• InChIKey: FLCHYAYLFRUINY-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 403.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 40
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2145.70
LogP ≤ 5	18.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158064898) is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN(CC)CC.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCNC(C)(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is FLCHYAYLFRUINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2S.2C29H36N8O2.C26H29N7O2S/c1-4-31(40)36-25-16-26(35-30-17-24(32-19-33-30)21-5-6-23-29(15-21)42-20-34-23)28(41-3)18-27(25)39-9-7-22(8-10-39)38-13-11-37(2)12-14-38;1-8-28(38)35-22-14-23(26(39-7)16-25(22)36(5)12-11-32-29(2,3)4)34-27-15-21(30-18-31-27)19-9-10-24-20(13-19)17-33-37(24)6;1-7-29(38)34-23-15-24(27(39-6)17-26(23)35(4)12-13-37(8-2)9-3)33-28-16-22(30-19-31-28)20-10-11-25-21(14-20)18-32-36(25)5;1-6-26(34)31-20-12-21(23(35-5)14-22(20)33(4)10-9-32(2)3)30-25-13-19(27-15-28-25)17-7-8-18-24(11-17)36-16-29-18/h4-6,15-20,22H,1,7-14H2,2-3H3,(H,36,40)(H,32,33,35);8-10,13-18,32H,1,11-12H2,2-7H3,(H,35,38)(H,30,31,34);7,10-11,14-19H,1,8-9,12-13H2,2-6H3,(H,34,38)(H,30,31,33);6-8,11-16H,1,9-10H2,2-5H3,(H,31,34)(H,27,28,30).

What are the key properties of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 2145.70 g/mol, XLogP of 18.89, 40 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide;N-[2-[2-(tert-butylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[2-[2-(diethylamino)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158064898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).