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

C31H36N8O2S — CID 146498222

About 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-[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 (PubChem CID 146498222) has the molecular formula C31H36N8O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146498222
• Molecular Formula: C31H36N8O2S
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.27
• IUPAC Name: 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
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H36N8O2S/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/h4-6,15-20,22H,1,7-14H2,2-3H3,(H,36,40)(H,32,33,35)
• InChIKey: ALSZNRRNQXRCRO-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	4.85
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-[4-(4-methylpiperazin-1-yl)piperidin-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-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide (CID 146498222) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide?

The InChIKey is ALSZNRRNQXRCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O2S/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/h4-6,15-20,22H,1,7-14H2,2-3H3,(H,36,40)(H,32,33,35).

What are the key properties of 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-[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 has a molecular weight of 584.75 g/mol, XLogP of 4.85, 8 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-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146498222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).