(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide

C30H30FN7O4S — CID 166968545

IUPAC(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide
SMILESC=C[C@@H](C(=O)N[C@H](C(=C)O)c1cc(F)cc(OC)c1)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3C)cc2C1=O
InChIInChI=1S/C30H30FN7O4S/c1-6-22(28(40)35-27(17(3)39)18-11-19(31)13-20(12-18)42-5)38-10-8-23-21(29(38)41)14-24(43-23)26-16(2)15-32-30(36-26)34-25-7-9-33-37(25)4/h6-7,9,11-15,22,27,39H,1,3,8,10H2,2,4-5H3,(H,35,40)(H,32,34,36)/t22-,27+/m0/s1
InChIKeyFBCQZKLAWXKHHZ-WXVAWEFUSA-N
MW603.68 g/mol
LogP4.62
Rot. Bonds10

About (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide

(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide (PubChem CID 166968545) has the molecular formula C30H30FN7O4S and a molecular weight of 603.68 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide
PubChem CID166968545
Molecular FormulaC30H30FN7O4S
Molecular Weight603.68 g/mol
Exact Mass603.21
IUPAC Name(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide
SMILESC=C[C@@H](C(=O)N[C@H](C(=C)O)c1cc(F)cc(OC)c1)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3C)cc2C1=O
InChIInChI=1S/C30H30FN7O4S/c1-6-22(28(40)35-27(17(3)39)18-11-19(31)13-20(12-18)42-5)38-10-8-23-21(29(38)41)14-24(43-23)26-16(2)15-32-30(36-26)34-25-7-9-33-37(25)4/h6-7,9,11-15,22,27,39H,1,3,8,10H2,2,4-5H3,(H,35,40)(H,32,34,36)/t22-,27+/m0/s1
InChIKeyFBCQZKLAWXKHHZ-WXVAWEFUSA-N
XLogP4.62
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide?
The IUPAC name of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide (CID 166968545) is (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide is C=C[C@@H](C(=O)N[C@H](C(=C)O)c1cc(F)cc(OC)c1)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3C)cc2C1=O.
What is the InChIKey of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide?
The InChIKey is FBCQZKLAWXKHHZ-WXVAWEFUSA-N. The full InChI is InChI=1S/C30H30FN7O4S/c1-6-22(28(40)35-27(17(3)39)18-11-19(31)13-20(12-18)42-5)38-10-8-23-21(29(38)41)14-24(43-23)26-16(2)15-32-30(36-26)34-25-7-9-33-37(25)4/h6-7,9,11-15,22,27,39H,1,3,8,10H2,2,4-5H3,(H,35,40)(H,32,34,36)/t22-,27+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide?
(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide has a molecular weight of 603.68 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyprop-2-enyl]-2-[2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]but-3-enamide is sourced from PubChem (CID 166968545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).