N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C30H36N8O2S — CID 146561373

About N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 146561373) has the molecular formula C30H36N8O2S and a molecular weight of 572.74 g/mol. Its IUPAC name is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 146561373
• Molecular Formula: C30H36N8O2S
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.27
• IUPAC Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1CCN(C)[C@@H](C)C1
• InChI: InChI=1S/C30H36N8O2S/c1-6-30(39)35-24-14-25(27(40-5)16-26(24)37(4)10-12-38-11-9-36(3)20(2)17-38)34-29-15-23(31-18-32-29)21-7-8-22-28(13-21)41-19-33-22/h6-8,13-16,18-20H,1,9-12,17H2,2-5H3,(H,35,39)(H,31,32,34)/t20-/m0/s1
• InChIKey: YPJBHSUDZMXVMK-FQEVSTJZSA-N
• XLogP: 4.70
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 146561373) is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1CCN(C)[C@@H](C)C1.

What is the InChIKey of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is YPJBHSUDZMXVMK-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H36N8O2S/c1-6-30(39)35-24-14-25(27(40-5)16-26(24)37(4)10-12-38-11-9-36(3)20(2)17-38)34-29-15-23(31-18-32-29)21-7-8-22-28(13-21)41-19-33-22/h6-8,13-16,18-20H,1,9-12,17H2,2-5H3,(H,35,39)(H,31,32,34)/t20-/m0/s1.

What are the key properties of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-2-[2-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 572.74 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(3S)-3,4-dimethylpiperazin-1-yl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 146561373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).