N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide

C121H143N31O8S2 — CID 159011008

About N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 159011008) has the molecular formula C121H143N31O8S2 and a molecular weight of 2223.82 g/mol. Its IUPAC name is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 159011008
• Molecular Formula: C121H143N31O8S2
• Molecular Weight: 2223.82 g/mol
• Exact Mass: 2222.12
• IUPAC Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C(C)C)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C(C)C)c3)ncn2)c(OC)cc1N1C[C@@H](C)N(C)[C@@H](C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)C1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N1C[C@@H](C)N(C)[C@@H](C)C1
• InChI: InChI=1S/C34H43N9O2.C31H38N8O2.2C28H31N7O2S/c1-6-34(44)39-28-18-29(32(45-5)20-31(28)42-11-9-26(10-12-42)41-15-13-40(4)14-16-41)38-33-19-27(35-22-36-33)24-7-8-30-25(17-24)21-37-43(30)23(2)3;1-8-31(40)36-25-12-26(29(41-7)14-28(25)38-16-20(4)37(6)21(5)17-38)35-30-13-24(32-18-33-30)22-9-10-27-23(11-22)15-34-39(27)19(2)3;1-6-28(36)33-22-10-23(25(37-5)12-24(22)35-13-17(2)34(4)18(3)14-35)32-27-11-21(29-15-30-27)19-7-8-20-26(9-19)38-16-31-20;1-5-28(36)33-22-13-23(25(37-4)15-24(22)35(3)19-8-10-34(2)11-9-19)32-27-14-21(29-16-30-27)18-6-7-20-26(12-18)38-17-31-20/h6-8,17-23,26H,1,9-16H2,2-5H3,(H,39,44)(H,35,36,38);8-15,18-21H,1,16-17H2,2-7H3,(H,36,40)(H,32,33,35);6-12,15-18H,1,13-14H2,2-5H3,(H,33,36)(H,29,30,32);5-7,12-17,19H,1,8-11H2,2-4H3,(H,33,36)(H,29,30,32)/t;20-,21+;17-,18+
• InChIKey: JSMGPXGOXYYTMK-MOWOTIOCSA-N
• XLogP: 20.97
• TPSA: 395.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2223.82
LogP ≤ 5	20.97
H-Bond Donors ≤ 5	8
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]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide (CID 159011008) is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C(C)C)c3)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C(C)C)c3)ncn2)c(OC)cc1N1C[C@@H](C)N(C)[C@@H](C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)C1CCN(C)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N1C[C@@H](C)N(C)[C@@H](C)C1.

What is the InChIKey of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is JSMGPXGOXYYTMK-MOWOTIOCSA-N. The full InChI is InChI=1S/C34H43N9O2.C31H38N8O2.2C28H31N7O2S/c1-6-34(44)39-28-18-29(32(45-5)20-31(28)42-11-9-26(10-12-42)41-15-13-40(4)14-16-41)38-33-19-27(35-22-36-33)24-7-8-30-25(17-24)21-37-43(30)23(2)3;1-8-31(40)36-25-12-26(29(41-7)14-28(25)38-16-20(4)37(6)21(5)17-38)35-30-13-24(32-18-33-30)22-9-10-27-23(11-22)15-34-39(27)19(2)3;1-6-28(36)33-22-10-23(25(37-5)12-24(22)35-13-17(2)34(4)18(3)14-35)32-27-11-21(29-15-30-27)19-7-8-20-26(9-19)38-16-31-20;1-5-28(36)33-22-13-23(25(37-4)15-24(22)35(3)19-8-10-34(2)11-9-19)32-27-14-21(29-16-30-27)18-6-7-20-26(12-18)38-17-31-20/h6-8,17-23,26H,1,9-16H2,2-5H3,(H,39,44)(H,35,36,38);8-15,18-21H,1,16-17H2,2-7H3,(H,36,40)(H,32,33,35);6-12,15-18H,1,13-14H2,2-5H3,(H,33,36)(H,29,30,32);5-7,12-17,19H,1,8-11H2,2-4H3,(H,33,36)(H,29,30,32)/t;20-,21+;17-,18+;.

What are the key properties of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide?

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 2223.82 g/mol, XLogP of 20.97, 32 rotatable bonds, 8 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]-4-methoxy-2-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide;N-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-propan-2-ylindazol-5-yl)pyrimidin-4-yl]amino]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 159011008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).