N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide

C126H154N34O8S2 — CID 158464993

About N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide (PubChem CID 158464993) has the molecular formula C126H154N34O8S2 and a molecular weight of 2336.98 g/mol. Its IUPAC name is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 158464993
• Molecular Formula: C126H154N34O8S2
• Molecular Weight: 2336.98 g/mol
• Exact Mass: 2335.21
• IUPAC Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN1CCN(C2CC2)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN1C[C@@H](C)N(C)[C@@H](C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1CCN(C2CC2)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1C[C@@H](C)N(C)[C@@H](C)C1
• InChI: InChI=1S/C32H39N9O2.C32H41N9O2.C31H36N8O2S.C31H38N8O2S/c1-5-32(42)37-26-17-27(36-31-18-25(33-21-34-31)22-6-9-28-23(16-22)20-35-39(28)3)30(43-4)19-29(26)38(2)10-11-40-12-14-41(15-13-40)24-7-8-24;1-8-32(42)37-26-14-27(30(43-7)16-29(26)38(4)11-12-41-18-21(2)39(5)22(3)19-41)36-31-15-25(33-20-34-31)23-9-10-28-24(13-23)17-35-40(28)6;1-4-31(40)36-25-16-26(35-30-17-24(32-19-33-30)21-5-8-23-29(15-21)42-20-34-23)28(41-3)18-27(25)37(2)9-10-38-11-13-39(14-12-38)22-6-7-22;1-7-31(40)36-25-13-26(35-30-14-24(32-18-33-30)22-8-9-23-29(12-22)42-19-34-23)28(41-6)15-27(25)37(4)10-11-39-16-20(2)38(5)21(3)17-39/h5-6,9,16-21,24H,1,7-8,10-15H2,2-4H3,(H,37,42)(H,33,34,36);8-10,13-17,20-22H,1,11-12,18-19H2,2-7H3,(H,37,42)(H,33,34,36);4-5,8,15-20,22H,1,6-7,9-14H2,2-3H3,(H,36,40)(H,32,33,35);7-9,12-15,18-21H,1,10-11,16-17H2,2-6H3,(H,36,40)(H,32,33,35)/t;21-,22+;;20-,21+
• InChIKey: HFQKLXHJPBPVJU-VIWBOBASSA-N
• XLogP: 18.43
• TPSA: 404.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 42
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2336.98
LogP ≤ 5	18.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

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-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide (CID 158464993) is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]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-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN1CCN(C2CC2)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N(C)CCN1C[C@@H](C)N(C)[C@@H](C)C1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1CCN(C2CC2)CC1.C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1C[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]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is HFQKLXHJPBPVJU-VIWBOBASSA-N. The full InChI is InChI=1S/C32H39N9O2.C32H41N9O2.C31H36N8O2S.C31H38N8O2S/c1-5-32(42)37-26-17-27(36-31-18-25(33-21-34-31)22-6-9-28-23(16-22)20-35-39(28)3)30(43-4)19-29(26)38(2)10-11-40-12-14-41(15-13-40)24-7-8-24;1-8-32(42)37-26-14-27(30(43-7)16-29(26)38(4)11-12-41-18-21(2)39(5)22(3)19-41)36-31-15-25(33-20-34-31)23-9-10-28-24(13-23)17-35-40(28)6;1-4-31(40)36-25-16-26(35-30-17-24(32-19-33-30)21-5-8-23-29(15-21)42-20-34-23)28(41-3)18-27(25)37(2)9-10-38-11-13-39(14-12-38)22-6-7-22;1-7-31(40)36-25-13-26(35-30-14-24(32-18-33-30)22-8-9-23-29(12-22)42-19-34-23)28(41-6)15-27(25)37(4)10-11-39-16-20(2)38(5)21(3)17-39/h5-6,9,16-21,24H,1,7-8,10-15H2,2-4H3,(H,37,42)(H,33,34,36);8-10,13-17,20-22H,1,11-12,18-19H2,2-7H3,(H,37,42)(H,33,34,36);4-5,8,15-20,22H,1,6-7,9-14H2,2-3H3,(H,36,40)(H,32,33,35);7-9,12-15,18-21H,1,10-11,16-17H2,2-6H3,(H,36,40)(H,32,33,35)/t;21-,22+;;20-,21+.

What are the key properties of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide?

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 2336.98 g/mol, XLogP of 18.43, 42 rotatable bonds, 8 hydrogen bond donors, and 40 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-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide;N-[2-[2-(4-cyclopropylpiperazin-1-yl)ethyl-methylamino]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[methyl-[2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158464993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).