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

C28H27ClN8O3 — CID 175250030

IUPAC2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide
SMILESCOc1cc(C(C)NC(=O)C(C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)ccn1
InChIInChI=1S/C28H27ClN8O3/c1-15(18-7-9-31-24(12-18)40-4)33-26(38)16(2)37-14-20-6-5-19(11-21(20)27(37)39)25-22(29)13-32-28(36-25)35-23-8-10-30-17(3)34-23/h5-13,15-16H,14H2,1-4H3,(H,33,38)(H,30,32,34,35,36)
InChIKeyGVUMKVHUDGURSC-UHFFFAOYSA-N
MW559.03 g/mol
LogP4.26
Rot. Bonds8

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

2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide (PubChem CID 175250030) has the molecular formula C28H27ClN8O3 and a molecular weight of 559.03 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide
PubChem CID175250030
Molecular FormulaC28H27ClN8O3
Molecular Weight559.03 g/mol
Exact Mass558.19
IUPAC Name2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide
SMILESCOc1cc(C(C)NC(=O)C(C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)ccn1
InChIInChI=1S/C28H27ClN8O3/c1-15(18-7-9-31-24(12-18)40-4)33-26(38)16(2)37-14-20-6-5-19(11-21(20)27(37)39)25-22(29)13-32-28(36-25)35-23-8-10-30-17(3)34-23/h5-13,15-16H,14H2,1-4H3,(H,33,38)(H,30,32,34,35,36)
InChIKeyGVUMKVHUDGURSC-UHFFFAOYSA-N
XLogP4.26
TPSA135.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
The IUPAC name of 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide (CID 175250030) is 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
The canonical SMILES for 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide is COc1cc(C(C)NC(=O)C(C)N2Cc3ccc(-c4nc(Nc5ccnc(C)n5)ncc4Cl)cc3C2=O)ccn1.
What is the InChIKey of 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
The InChIKey is GVUMKVHUDGURSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O3/c1-15(18-7-9-31-24(12-18)40-4)33-26(38)16(2)37-14-20-6-5-19(11-21(20)27(37)39)25-22(29)13-32-28(36-25)35-23-8-10-30-17(3)34-23/h5-13,15-16H,14H2,1-4H3,(H,33,38)(H,30,32,34,35,36).
What are the key properties of 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide?
2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide has a molecular weight of 559.03 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(2-methoxy-4-pyridinyl)ethyl]propanamide is sourced from PubChem (CID 175250030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).