N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide

C29H34N8O2S — CID 146498168

About N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide (PubChem CID 146498168) has the molecular formula C29H34N8O2S and a molecular weight of 558.71 g/mol. Its IUPAC name is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide
• PubChem CID: 146498168
• Molecular Formula: C29H34N8O2S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.25
• IUPAC Name: N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1CCN(C)CC1
• InChI: InChI=1S/C29H34N8O2S/c1-5-29(38)34-23-15-24(26(39-4)17-25(23)36(3)10-13-37-11-8-35(2)9-12-37)33-28-16-22(30-18-31-28)20-6-7-21-27(14-20)40-19-32-21/h5-7,14-19H,1,8-13H2,2-4H3,(H,34,38)(H,30,31,33)
• InChIKey: SSCBRQVUFQUVKS-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	4.31
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]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide (CID 146498168) is N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-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]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N(C)CCN1CCN(C)CC1.

What is the InChIKey of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide?

The InChIKey is SSCBRQVUFQUVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2S/c1-5-29(38)34-23-15-24(26(39-4)17-25(23)36(3)10-13-37-11-8-35(2)9-12-37)33-28-16-22(30-18-31-28)20-6-7-21-27(14-20)40-19-32-21/h5-7,14-19H,1,8-13H2,2-4H3,(H,34,38)(H,30,31,33).

What are the key properties of N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide?

N-[5-[[6-(1,3-benzothiazol-6-yl)pyrimidin-4-yl]amino]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide has a molecular weight of 558.71 g/mol, XLogP of 4.31, 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]-4-methoxy-2-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).