(4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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

C32H39FN8O3S — CID 162375629

IUPAC(4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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
SMILESC=C(F)C(=O)N1CCN(c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3cc([C@@]4(C)CCCc5sc(N)c(C#N)c54)on3)n2)[C@H](C)C1
InChIInChI=1S/C32H39FN8O3S/c1-18-17-40(31(42)19(2)33)12-13-41(18)26-15-27(43-20(3)23-8-7-11-39(23)5)37-30(36-26)22-14-25(44-38-22)32(4)10-6-9-24-28(32)21(16-34)29(35)45-24/h14-15,18,20,23H,2,6-13,17,35H2,1,3-5H3/t18-,20+,23+,32-/m1/s1
InChIKeyAAPYXBOHSLKAES-HERCVUTASA-N
MW634.78 g/mol
LogP4.67
Rot. Bonds7

About (4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 162375629) has the molecular formula C32H39FN8O3S and a molecular weight of 634.78 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 CID162375629
Molecular FormulaC32H39FN8O3S
Molecular Weight634.78 g/mol
Exact Mass634.28
IUPAC Name(4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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
SMILESC=C(F)C(=O)N1CCN(c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3cc([C@@]4(C)CCCc5sc(N)c(C#N)c54)on3)n2)[C@H](C)C1
InChIInChI=1S/C32H39FN8O3S/c1-18-17-40(31(42)19(2)33)12-13-41(18)26-15-27(43-20(3)23-8-7-11-39(23)5)37-30(36-26)22-14-25(44-38-22)32(4)10-6-9-24-28(32)21(16-34)29(35)45-24/h14-15,18,20,23H,2,6-13,17,35H2,1,3-5H3/t18-,20+,23+,32-/m1/s1
InChIKeyAAPYXBOHSLKAES-HERCVUTASA-N
XLogP4.67
TPSA137.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 162375629) is (4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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)N1CCN(c2cc(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3cc([C@@]4(C)CCCc5sc(N)c(C#N)c54)on3)n2)[C@H](C)C1.
What is the InChIKey of (4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 AAPYXBOHSLKAES-HERCVUTASA-N. The full InChI is InChI=1S/C32H39FN8O3S/c1-18-17-40(31(42)19(2)33)12-13-41(18)26-15-27(43-20(3)23-8-7-11-39(23)5)37-30(36-26)22-14-25(44-38-22)32(4)10-6-9-24-28(32)21(16-34)29(35)45-24/h14-15,18,20,23H,2,6-13,17,35H2,1,3-5H3/t18-,20+,23+,32-/m1/s1.
What are the key properties of (4S)-2-amino-4-[3-[4-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 634.78 g/mol, XLogP of 4.67, 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-[(2R)-4-(2-fluoroprop-2-enoyl)-2-methylpiperazin-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 162375629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).