(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide

C28H27ClN8O2 — CID 129077975

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide
SMILESCc1cccc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C28H27ClN8O2/c1-15-6-5-7-23(32-15)16(2)33-26(38)17(3)37-14-20-9-8-19(12-21(20)27(37)39)25-22(29)13-31-28(36-25)35-24-10-11-30-18(4)34-24/h5-13,16-17H,14H2,1-4H3,(H,33,38)(H,30,31,34,35,36)/t16-,17-/m1/s1
InChIKeyTVSBXVPHUZVHLG-IAGOWNOFSA-N
MW543.03 g/mol
LogP4.56
Rot. Bonds7

About (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide (PubChem CID 129077975) has the molecular formula C28H27ClN8O2 and a molecular weight of 543.03 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide
PubChem CID129077975
Molecular FormulaC28H27ClN8O2
Molecular Weight543.03 g/mol
Exact Mass542.19
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide
SMILESCc1cccc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C28H27ClN8O2/c1-15-6-5-7-23(32-15)16(2)33-26(38)17(3)37-14-20-9-8-19(12-21(20)27(37)39)25-22(29)13-31-28(36-25)35-24-10-11-30-18(4)34-24/h5-13,16-17H,14H2,1-4H3,(H,33,38)(H,30,31,34,35,36)/t16-,17-/m1/s1
InChIKeyTVSBXVPHUZVHLG-IAGOWNOFSA-N
XLogP4.56
TPSA125.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.03
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide (CID 129077975) is (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide is Cc1cccc([C@@H](C)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)n1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
The InChIKey is TVSBXVPHUZVHLG-IAGOWNOFSA-N. The full InChI is InChI=1S/C28H27ClN8O2/c1-15-6-5-7-23(32-15)16(2)33-26(38)17(3)37-14-20-9-8-19(12-21(20)27(37)39)25-22(29)13-31-28(36-25)35-24-10-11-30-18(4)34-24/h5-13,16-17H,14H2,1-4H3,(H,33,38)(H,30,31,34,35,36)/t16-,17-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide has a molecular weight of 543.03 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(6-methyl-2-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 129077975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).