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

C28H31N7O2S — CID 146498156

About 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-[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 (PubChem CID 146498156) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146498156
• Molecular Formula: C28H31N7O2S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.23
• IUPAC Name: 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
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4ncsc4c3)ncn2)c(OC)cc1N1C[C@@H](C)N(C)[C@@H](C)C1
• InChI: InChI=1S/C28H31N7O2S/c1-6-28(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/h6-12,15-18H,1,13-14H2,2-5H3,(H,33,36)(H,29,30,32)/t17-,18+
• InChIKey: LZFXZWLBJABICR-HDICACEKSA-N
• XLogP: 5.16
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(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-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide (CID 146498156) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide?

The InChIKey is LZFXZWLBJABICR-HDICACEKSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-6-28(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/h6-12,15-18H,1,13-14H2,2-5H3,(H,33,36)(H,29,30,32)/t17-,18+.

What are the key properties of 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-[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 has a molecular weight of 529.67 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 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-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 146498156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).