(4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

C33H41FN8O3S — CID 162494785

About (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile

(4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (PubChem CID 162494785) has the molecular formula C33H41FN8O3S and a molecular weight of 648.81 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• PubChem CID: 162494785
• Molecular Formula: C33H41FN8O3S
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.30
• IUPAC Name: (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
• SMILES: C=C(F)C(=O)N1[C@@H](C)CN(c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3cc([C@@]4(C)CCCc5sc(N)c(C#N)c54)on3)n2)C[C@@H]1C
• InChI: InChI=1S/C33H41FN8O3S/c1-18-16-41(17-19(2)42(18)32(43)20(3)34)27-14-28(44-21(4)24-9-8-12-40(24)6)38-31(37-27)23-13-26(45-39-23)33(5)11-7-10-25-29(33)22(15-35)30(36)46-25/h13-14,18-19,21,24H,3,7-12,16-17,36H2,1-2,4-6H3/t18-,19-,21-,24-,33+/m0/s1
• InChIKey: KUHPIHNXUPGPAL-DYFNOIDSSA-N
• XLogP: 5.06
• TPSA: 137.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile (CID 162494785) is (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is C=C(F)C(=O)N1[C@@H](C)CN(c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3cc([C@@]4(C)CCCc5sc(N)c(C#N)c54)on3)n2)C[C@@H]1C.

What is the InChIKey of (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

The InChIKey is KUHPIHNXUPGPAL-DYFNOIDSSA-N. The full InChI is InChI=1S/C33H41FN8O3S/c1-18-16-41(17-19(2)42(18)32(43)20(3)34)27-14-28(44-21(4)24-9-8-12-40(24)6)38-31(37-27)23-13-26(45-39-23)33(5)11-7-10-25-29(33)22(15-35)30(36)46-25/h13-14,18-19,21,24H,3,7-12,16-17,36H2,1-2,4-6H3/t18-,19-,21-,24-,33+/m0/s1.

What are the key properties of (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile?

(4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile has a molecular weight of 648.81 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[3-[4-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]-1,2-oxazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 162494785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).