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

C34H36ClFN8O3 — CID 129077458

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
SMILESCOc1cc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cc(F)cc(N5CCN(C)CC5)c3)C4)n2)ccn1
InChIInChI=1S/C34H36ClFN8O3/c1-20(24-13-25(36)16-27(14-24)43-11-9-42(3)10-12-43)39-32(45)21(2)44-19-23-6-5-22(15-28(23)33(44)46)31-29(35)18-38-34(41-31)40-26-7-8-37-30(17-26)47-4/h5-8,13-18,20-21H,9-12,19H2,1-4H3,(H,39,45)(H,37,38,40,41)/t20-,21-/m1/s1
InChIKeySCUZHCCUZOAXFD-NHCUHLMSSA-N
MW659.17 g/mol
LogP5.06
Rot. Bonds9

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

(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide (PubChem CID 129077458) has the molecular formula C34H36ClFN8O3 and a molecular weight of 659.17 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
PubChem CID129077458
Molecular FormulaC34H36ClFN8O3
Molecular Weight659.17 g/mol
Exact Mass658.26
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide
SMILESCOc1cc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cc(F)cc(N5CCN(C)CC5)c3)C4)n2)ccn1
InChIInChI=1S/C34H36ClFN8O3/c1-20(24-13-25(36)16-27(14-24)43-11-9-42(3)10-12-43)39-32(45)21(2)44-19-23-6-5-22(15-28(23)33(44)46)31-29(35)18-38-34(41-31)40-26-7-8-37-30(17-26)47-4/h5-8,13-18,20-21H,9-12,19H2,1-4H3,(H,39,45)(H,37,38,40,41)/t20-,21-/m1/s1
InChIKeySCUZHCCUZOAXFD-NHCUHLMSSA-N
XLogP5.06
TPSA115.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.17
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide (CID 129077458) is (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide is COc1cc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](C)c3cc(F)cc(N5CCN(C)CC5)c3)C4)n2)ccn1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide?
The InChIKey is SCUZHCCUZOAXFD-NHCUHLMSSA-N. The full InChI is InChI=1S/C34H36ClFN8O3/c1-20(24-13-25(36)16-27(14-24)43-11-9-42(3)10-12-43)39-32(45)21(2)44-19-23-6-5-22(15-28(23)33(44)46)31-29(35)18-38-34(41-31)40-26-7-8-37-30(17-26)47-4/h5-8,13-18,20-21H,9-12,19H2,1-4H3,(H,39,45)(H,37,38,40,41)/t20-,21-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide has a molecular weight of 659.17 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-fluoro-5-(4-methylpiperazin-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 129077458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).