N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C30H36N8O2S — CID 146498147

About N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146498147) has the molecular formula C30H36N8O2S and a molecular weight of 572.74 g/mol. Its IUPAC name is N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 146498147
• Molecular Formula: C30H36N8O2S
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.27
• IUPAC Name: N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCN(CC)[C@@](C)(SC)C1
• InChI: InChI=1S/C30H36N8O2S/c1-7-29(39)35-23-14-24(27(40-5)16-26(23)37-11-12-38(8-2)30(3,18-37)41-6)34-28-15-22(31-19-32-28)20-9-10-25-21(13-20)17-33-36(25)4/h7,9-10,13-17,19H,1,8,11-12,18H2,2-6H3,(H,35,39)(H,31,32,34)/t30-/m0/s1
• InChIKey: GDTRSTGQOQSERE-PMERELPUSA-N
• XLogP: 5.13
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	5.13
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-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146498147) is N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC)cc1N1CCN(CC)[C@@](C)(SC)C1.

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

The InChIKey is GDTRSTGQOQSERE-PMERELPUSA-N. The full InChI is InChI=1S/C30H36N8O2S/c1-7-29(39)35-23-14-24(27(40-5)16-26(23)37-11-12-38(8-2)30(3,18-37)41-6)34-28-15-22(31-19-32-28)20-9-10-25-21(13-20)17-33-36(25)4/h7,9-10,13-17,19H,1,8,11-12,18H2,2-6H3,(H,35,39)(H,31,32,34)/t30-/m0/s1.

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

N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 572.74 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-4-ethyl-3-methyl-3-methylsulfanylpiperazin-1-yl]-4-methoxy-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).