(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide

C25H25ClFN5O3 — CID 129077337

IUPAC(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(C)cc(F)c2)C3)n1
InChIInChI=1S/C25H25ClFN5O3/c1-13-6-17(8-18(27)7-13)21(12-33)30-23(34)14(2)32-11-16-5-4-15(9-19(16)24(32)35)22-20(26)10-29-25(28-3)31-22/h4-10,14,21,33H,11-12H2,1-3H3,(H,30,34)(H,28,29,31)/t14-,21-/m1/s1
InChIKeyYIOYYEWMVBEGLB-SPLOXXLWSA-N
MW497.96 g/mol
LogP3.48
Rot. Bonds7

About (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide

(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129077337) has the molecular formula C25H25ClFN5O3 and a molecular weight of 497.96 g/mol. Its IUPAC name is (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide
PubChem CID129077337
Molecular FormulaC25H25ClFN5O3
Molecular Weight497.96 g/mol
Exact Mass497.16
IUPAC Name(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(C)cc(F)c2)C3)n1
InChIInChI=1S/C25H25ClFN5O3/c1-13-6-17(8-18(27)7-13)21(12-33)30-23(34)14(2)32-11-16-5-4-15(9-19(16)24(32)35)22-20(26)10-29-25(28-3)31-22/h4-10,14,21,33H,11-12H2,1-3H3,(H,30,34)(H,28,29,31)/t14-,21-/m1/s1
InChIKeyYIOYYEWMVBEGLB-SPLOXXLWSA-N
XLogP3.48
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.96
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide?
The IUPAC name of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide (CID 129077337) is (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide.
What is the SMILES notation for (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide?
The canonical SMILES for (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(C)cc(F)c2)C3)n1.
What is the InChIKey of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is YIOYYEWMVBEGLB-SPLOXXLWSA-N. The full InChI is InChI=1S/C25H25ClFN5O3/c1-13-6-17(8-18(27)7-13)21(12-33)30-23(34)14(2)32-11-16-5-4-15(9-19(16)24(32)35)22-20(26)10-29-25(28-3)31-22/h4-10,14,21,33H,11-12H2,1-3H3,(H,30,34)(H,28,29,31)/t14-,21-/m1/s1.
What are the key properties of (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide?
(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 497.96 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129077337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).