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

C29H27ClFN7O5 — CID 129078283

IUPAC(2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-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(Nc5cc(OC)ncn5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H27ClFN7O5/c1-15(27(40)35-23(13-39)18-6-19(31)9-20(7-18)42-2)38-12-17-5-4-16(8-21(17)28(38)41)26-22(30)11-32-29(37-26)36-24-10-25(43-3)34-14-33-24/h4-11,14-15,23,39H,12-13H2,1-3H3,(H,35,40)(H,32,33,34,36,37)/t15-,23-/m1/s1
InChIKeyNWMYUNGBIITUNK-IQMFZBJNSA-N
MW608.03 g/mol
LogP3.68
Rot. Bonds10

About (2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-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-[(6-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129078283) has the molecular formula C29H27ClFN7O5 and a molecular weight of 608.03 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-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-[(6-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129078283
Molecular FormulaC29H27ClFN7O5
Molecular Weight608.03 g/mol
Exact Mass607.17
IUPAC Name(2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-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(Nc5cc(OC)ncn5)ncc4Cl)cc3C2=O)c1
InChIInChI=1S/C29H27ClFN7O5/c1-15(27(40)35-23(13-39)18-6-19(31)9-20(7-18)42-2)38-12-17-5-4-16(8-21(17)28(38)41)26-22(30)11-32-29(37-26)36-24-10-25(43-3)34-14-33-24/h4-11,14-15,23,39H,12-13H2,1-3H3,(H,35,40)(H,32,33,34,36,37)/t15-,23-/m1/s1
InChIKeyNWMYUNGBIITUNK-IQMFZBJNSA-N
XLogP3.68
TPSA151.69 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.03
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-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-[(6-methoxypyrimidin-4-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-[(6-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129078283) is (2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-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-[(6-methoxypyrimidin-4-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-[(6-methoxypyrimidin-4-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(Nc5cc(OC)ncn5)ncc4Cl)cc3C2=O)c1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is NWMYUNGBIITUNK-IQMFZBJNSA-N. The full InChI is InChI=1S/C29H27ClFN7O5/c1-15(27(40)35-23(13-39)18-6-19(31)9-20(7-18)42-2)38-12-17-5-4-16(8-21(17)28(38)41)26-22(30)11-32-29(37-26)36-24-10-25(43-3)34-14-33-24/h4-11,14-15,23,39H,12-13H2,1-3H3,(H,35,40)(H,32,33,34,36,37)/t15-,23-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-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-[(6-methoxypyrimidin-4-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 608.03 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(6-methoxypyrimidin-4-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 129078283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).