[2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate

C30H31FN6O4S — CID 172678911

About [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate

[2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate (PubChem CID 172678911) has the molecular formula C30H31FN6O4S and a molecular weight of 590.68 g/mol. Its IUPAC name is [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate
• PubChem CID: 172678911
• Molecular Formula: C30H31FN6O4S
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.21
• IUPAC Name: [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1cccc(F)c1-c1cc2nc(OC[C@@H]3CCCN3C)nc(N3CCN(C(=O)C=C)C(CC#N)C3)c2s1
• InChI: InChI=1S/C30H31FN6O4S/c1-4-25(38)37-15-14-36(17-19(37)11-12-32)29-28-22(33-30(34-29)40-18-20-8-7-13-35(20)3)16-24(42-28)27-21(31)9-6-10-23(27)41-26(39)5-2/h4-6,9-10,16,19-20H,1-2,7-8,11,13-15,17-18H2,3H3/t19?,20-/m0/s1
• InChIKey: ACUFMHILBGWLAP-ANYOKISRSA-N
• XLogP: 4.18
• TPSA: 111.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate?

The IUPAC name of [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate (CID 172678911) is [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate.

What is the SMILES notation for [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate?

The canonical SMILES for [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate is C=CC(=O)Oc1cccc(F)c1-c1cc2nc(OC[C@@H]3CCCN3C)nc(N3CCN(C(=O)C=C)C(CC#N)C3)c2s1.

What is the InChIKey of [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate?

The InChIKey is ACUFMHILBGWLAP-ANYOKISRSA-N. The full InChI is InChI=1S/C30H31FN6O4S/c1-4-25(38)37-15-14-36(17-19(37)11-12-32)29-28-22(33-30(34-29)40-18-20-8-7-13-35(20)3)16-24(42-28)27-21(31)9-6-10-23(27)41-26(39)5-2/h4-6,9-10,16,19-20H,1-2,7-8,11,13-15,17-18H2,3H3/t19?,20-/m0/s1.

What are the key properties of [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate?

[2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate has a molecular weight of 590.68 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]thieno[3,2-d]pyrimidin-6-yl]-3-fluorophenyl] prop-2-enoate is sourced from PubChem (CID 172678911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).