(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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

C28H30FN7O4S — CID 162532281

IUPAC(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)c1
InChIInChI=1S/C28H30FN7O4S/c1-15-13-30-28(33-24-5-7-31-35(24)3)34-25(15)23-12-20-22(41-23)6-8-36(27(20)39)16(2)26(38)32-21(14-37)17-9-18(29)11-19(10-17)40-4/h5,7,9-13,16,21,37H,6,8,14H2,1-4H3,(H,32,38)(H,30,33,34)/t16-,21+/m0/s1
InChIKeyXBTNTYNCVNPAEQ-HRAATJIYSA-N
MW579.66 g/mol
LogP3.37
Rot. Bonds9

About (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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-hydroxyethyl]-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 162532281) has the molecular formula C28H30FN7O4S and a molecular weight of 579.66 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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-hydroxyethyl]-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 CID162532281
Molecular FormulaC28H30FN7O4S
Molecular Weight579.66 g/mol
Exact Mass579.21
IUPAC Name(2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)c1
InChIInChI=1S/C28H30FN7O4S/c1-15-13-30-28(33-24-5-7-31-35(24)3)34-25(15)23-12-20-22(41-23)6-8-36(27(20)39)16(2)26(38)32-21(14-37)17-9-18(29)11-19(10-17)40-4/h5,7,9-13,16,21,37H,6,8,14H2,1-4H3,(H,32,38)(H,30,33,34)/t16-,21+/m0/s1
InChIKeyXBTNTYNCVNPAEQ-HRAATJIYSA-N
XLogP3.37
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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-hydroxyethyl]-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 162532281) is (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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-hydroxyethyl]-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-hydroxyethyl]-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 COc1cc(F)cc([C@@H](CO)NC(=O)[C@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4C)cc3C2=O)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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 XBTNTYNCVNPAEQ-HRAATJIYSA-N. The full InChI is InChI=1S/C28H30FN7O4S/c1-15-13-30-28(33-24-5-7-31-35(24)3)34-25(15)23-12-20-22(41-23)6-8-36(27(20)39)16(2)26(38)32-21(14-37)17-9-18(29)11-19(10-17)40-4/h5,7,9-13,16,21,37H,6,8,14H2,1-4H3,(H,32,38)(H,30,33,34)/t16-,21+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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-hydroxyethyl]-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 579.66 g/mol, XLogP of 3.37, 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-hydroxyethyl]-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 162532281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).