(2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

C30H32ClFN6O5 — CID 129078191

IUPAC(2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCC(=O)N(C)C5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C30H32ClFN6O5/c1-16(28(41)35-25(15-39)19-8-20(32)11-22(9-19)43-3)38-13-18-5-4-17(10-23(18)29(38)42)27-24(31)12-33-30(36-27)34-21-6-7-26(40)37(2)14-21/h4-5,8-12,16,21,25,39H,6-7,13-15H2,1-3H3,(H,35,41)(H,33,34,36)/t16-,21?,25-/m1/s1
InChIKeyJRFVOKKPCMIYAG-FWVNKYDISA-N
MW611.07 g/mol
LogP3.17
Rot. Bonds9

About (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078191) has the molecular formula C30H32ClFN6O5 and a molecular weight of 611.07 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129078191
Molecular FormulaC30H32ClFN6O5
Molecular Weight611.07 g/mol
Exact Mass610.21
IUPAC Name(2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCOc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCC(=O)N(C)C5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C30H32ClFN6O5/c1-16(28(41)35-25(15-39)19-8-20(32)11-22(9-19)43-3)38-13-18-5-4-17(10-23(18)29(38)42)27-24(31)12-33-30(36-27)34-21-6-7-26(40)37(2)14-21/h4-5,8-12,16,21,25,39H,6-7,13-15H2,1-3H3,(H,35,41)(H,33,34,36)/t16-,21?,25-/m1/s1
InChIKeyJRFVOKKPCMIYAG-FWVNKYDISA-N
XLogP3.17
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.07
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-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-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129078191) is (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCC(=O)N(C)C5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is JRFVOKKPCMIYAG-FWVNKYDISA-N. The full InChI is InChI=1S/C30H32ClFN6O5/c1-16(28(41)35-25(15-39)19-8-20(32)11-22(9-19)43-3)38-13-18-5-4-17(10-23(18)29(38)42)27-24(31)12-33-30(36-27)34-21-6-7-26(40)37(2)14-21/h4-5,8-12,16,21,25,39H,6-7,13-15H2,1-3H3,(H,35,41)(H,33,34,36)/t16-,21?,25-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 611.07 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(1-methyl-6-oxopiperidin-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129078191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).