(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C27H27ClFN7O4S — CID 155146887

IUPAC(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C27H27ClFN7O4S/c1-14(25(38)32-20(13-37)15-8-16(29)10-17(9-15)40-3)36-7-5-21-18(26(36)39)11-22(41-21)24-19(28)12-30-27(34-24)33-23-4-6-31-35(23)2/h4,6,8-12,14,20,37H,5,7,13H2,1-3H3,(H,32,38)(H,30,33,34)/t14-,20-/m1/s1
InChIKeySHMAMSOPGAJAEI-JLTOFOAXSA-N
MW600.08 g/mol
LogP3.72
Rot. Bonds9

About (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 155146887) has the molecular formula C27H27ClFN7O4S and a molecular weight of 600.08 g/mol. Its IUPAC name is (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID155146887
Molecular FormulaC27H27ClFN7O4S
Molecular Weight600.08 g/mol
Exact Mass599.15
IUPAC Name(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C27H27ClFN7O4S/c1-14(25(38)32-20(13-37)15-8-16(29)10-17(9-15)40-3)36-7-5-21-18(26(36)39)11-22(41-21)24-19(28)12-30-27(34-24)33-23-4-6-31-35(23)2/h4,6,8-12,14,20,37H,5,7,13H2,1-3H3,(H,32,38)(H,30,33,34)/t14-,20-/m1/s1
InChIKeySHMAMSOPGAJAEI-JLTOFOAXSA-N
XLogP3.72
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.08
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 155146887) is (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2CCc3sc(-c4nc(Nc5ccnn5C)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is SHMAMSOPGAJAEI-JLTOFOAXSA-N. The full InChI is InChI=1S/C27H27ClFN7O4S/c1-14(25(38)32-20(13-37)15-8-16(29)10-17(9-15)40-3)36-7-5-21-18(26(36)39)11-22(41-21)24-19(28)12-30-27(34-24)33-23-4-6-31-35(23)2/h4,6,8-12,14,20,37H,5,7,13H2,1-3H3,(H,32,38)(H,30,33,34)/t14-,20-/m1/s1.
What are the key properties of (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 600.08 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-5-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 155146887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).