(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide

C28H25ClFN7O3 — CID 129077940

IUPAC(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide
SMILESCc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3cccc(F)c3)C4)n2)n1
InChIInChI=1S/C28H25ClFN7O3/c1-15(26(39)34-23(14-38)17-4-3-5-20(30)10-17)37-13-19-7-6-18(11-21(19)27(37)40)25-22(29)12-32-28(36-25)35-24-8-9-31-16(2)33-24/h3-12,15,23,38H,13-14H2,1-2H3,(H,34,39)(H,31,32,33,35,36)/t15-,23-/m1/s1
InChIKeyHCQUKLFGZPWVMX-IQMFZBJNSA-N
MW562.01 g/mol
LogP3.97
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide (PubChem CID 129077940) has the molecular formula C28H25ClFN7O3 and a molecular weight of 562.01 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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide
PubChem CID129077940
Molecular FormulaC28H25ClFN7O3
Molecular Weight562.01 g/mol
Exact Mass561.17
IUPAC Name(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide
SMILESCc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3cccc(F)c3)C4)n2)n1
InChIInChI=1S/C28H25ClFN7O3/c1-15(26(39)34-23(14-38)17-4-3-5-20(30)10-17)37-13-19-7-6-18(11-21(19)27(37)40)25-22(29)12-32-28(36-25)35-24-8-9-31-16(2)33-24/h3-12,15,23,38H,13-14H2,1-2H3,(H,34,39)(H,31,32,33,35,36)/t15-,23-/m1/s1
InChIKeyHCQUKLFGZPWVMX-IQMFZBJNSA-N
XLogP3.97
TPSA133.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.01
LogP ≤ 53.97
H-Bond Donors ≤ 53
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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide (CID 129077940) is (2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide is Cc1nccc(Nc2ncc(Cl)c(-c3ccc4c(c3)C(=O)N([C@H](C)C(=O)N[C@H](CO)c3cccc(F)c3)C4)n2)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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide?
The InChIKey is HCQUKLFGZPWVMX-IQMFZBJNSA-N. The full InChI is InChI=1S/C28H25ClFN7O3/c1-15(26(39)34-23(14-38)17-4-3-5-20(30)10-17)37-13-19-7-6-18(11-21(19)27(37)40)25-22(29)12-32-28(36-25)35-24-8-9-31-16(2)33-24/h3-12,15,23,38H,13-14H2,1-2H3,(H,34,39)(H,31,32,33,35,36)/t15-,23-/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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide has a molecular weight of 562.01 g/mol, XLogP of 3.97, 8 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-[(2-methylpyrimidin-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129077940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).