(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]propanamide

C29H30FN7O4S — CID 155161825

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]propanamide
SMILESC=C(O)[C@@H](NC(=O)[C@H](C)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3C)cc2C1=O)c1cc(F)cc(OC)c1
InChIInChI=1S/C29H30FN7O4S/c1-15-14-31-29(33-24-6-8-32-36(24)4)35-25(15)23-13-21-22(42-23)7-9-37(28(21)40)16(2)27(39)34-26(17(3)38)18-10-19(30)12-20(11-18)41-5/h6,8,10-14,16,26,38H,3,7,9H2,1-2,4-5H3,(H,34,39)(H,31,33,35)/t16-,26+/m0/s1
InChIKeyMWBWERWRJSPERP-YHAMSUFESA-N
MW591.67 g/mol
LogP4.45
Rot. Bonds9

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]propanamide

(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]propanamide (PubChem CID 155161825) has the molecular formula C29H30FN7O4S and a molecular weight of 591.67 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]propanamide.

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]propanamide
PubChem CID155161825
Molecular FormulaC29H30FN7O4S
Molecular Weight591.67 g/mol
Exact Mass591.21
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]propanamide
SMILESC=C(O)[C@@H](NC(=O)[C@H](C)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3C)cc2C1=O)c1cc(F)cc(OC)c1
InChIInChI=1S/C29H30FN7O4S/c1-15-14-31-29(33-24-6-8-32-36(24)4)35-25(15)23-13-21-22(42-23)7-9-37(28(21)40)16(2)27(39)34-26(17(3)38)18-10-19(30)12-20(11-18)41-5/h6,8,10-14,16,26,38H,3,7,9H2,1-2,4-5H3,(H,34,39)(H,31,33,35)/t16-,26+/m0/s1
InChIKeyMWBWERWRJSPERP-YHAMSUFESA-N
XLogP4.45
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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]propanamide?
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]propanamide (CID 155161825) 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]propanamide.
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]propanamide?
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]propanamide is C=C(O)[C@@H](NC(=O)[C@H](C)N1CCc2sc(-c3nc(Nc4ccnn4C)ncc3C)cc2C1=O)c1cc(F)cc(OC)c1.
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]propanamide?
The InChIKey is MWBWERWRJSPERP-YHAMSUFESA-N. The full InChI is InChI=1S/C29H30FN7O4S/c1-15-14-31-29(33-24-6-8-32-36(24)4)35-25(15)23-13-21-22(42-23)7-9-37(28(21)40)16(2)27(39)34-26(17(3)38)18-10-19(30)12-20(11-18)41-5/h6,8,10-14,16,26,38H,3,7,9H2,1-2,4-5H3,(H,34,39)(H,31,33,35)/t16-,26+/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]propanamide?
(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]propanamide has a molecular weight of 591.67 g/mol, XLogP of 4.45, 9 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]propanamide is sourced from PubChem (CID 155161825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).