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

C25H25ClFN5O4 — CID 129077365

IUPAC(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C3)n1
InChIInChI=1S/C25H25ClFN5O4/c1-13(23(34)30-21(12-33)16-6-17(27)9-18(7-16)36-3)32-11-15-5-4-14(8-19(15)24(32)35)22-20(26)10-29-25(28-2)31-22/h4-10,13,21,33H,11-12H2,1-3H3,(H,30,34)(H,28,29,31)/t13-,21-/m1/s1
InChIKeyXMYXHECAPSFYEO-LRTDBIEQSA-N
MW513.96 g/mol
LogP3.18
Rot. Bonds8

About (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-2-hydroxyethyl]propanamide (PubChem CID 129077365) has the molecular formula C25H25ClFN5O4 and a molecular weight of 513.96 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-methoxyphenyl)-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-methoxyphenyl)-2-hydroxyethyl]propanamide
PubChem CID129077365
Molecular FormulaC25H25ClFN5O4
Molecular Weight513.96 g/mol
Exact Mass513.16
IUPAC Name(2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide
SMILESCNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)c2)C3)n1
InChIInChI=1S/C25H25ClFN5O4/c1-13(23(34)30-21(12-33)16-6-17(27)9-18(7-16)36-3)32-11-15-5-4-14(8-19(15)24(32)35)22-20(26)10-29-25(28-2)31-22/h4-10,13,21,33H,11-12H2,1-3H3,(H,30,34)(H,28,29,31)/t13-,21-/m1/s1
InChIKeyXMYXHECAPSFYEO-LRTDBIEQSA-N
XLogP3.18
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.96
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-hydroxyethyl]propanamide (CID 129077365) is (2R)-2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-hydroxyethyl]propanamide is CNc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)N[C@H](CO)c2cc(F)cc(OC)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-methoxyphenyl)-2-hydroxyethyl]propanamide?
The InChIKey is XMYXHECAPSFYEO-LRTDBIEQSA-N. The full InChI is InChI=1S/C25H25ClFN5O4/c1-13(23(34)30-21(12-33)16-6-17(27)9-18(7-16)36-3)32-11-15-5-4-14(8-19(15)24(32)35)22-20(26)10-29-25(28-2)31-22/h4-10,13,21,33H,11-12H2,1-3H3,(H,30,34)(H,28,29,31)/t13-,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-methoxyphenyl)-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-methoxyphenyl)-2-hydroxyethyl]propanamide has a molecular weight of 513.96 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl)-2-hydroxyethyl]propanamide is sourced from PubChem (CID 129077365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).