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

C27H29ClFN5O3 — CID 175250023

IUPAC2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide
SMILESCCC(O)C(NC(=O)C(C)N1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cc(C)cc(F)c1
InChIInChI=1S/C27H29ClFN5O3/c1-5-22(35)24(18-8-14(2)9-19(29)10-18)32-25(36)15(3)34-13-17-7-6-16(11-20(17)26(34)37)23-21(28)12-31-27(30-4)33-23/h6-12,15,22,24,35H,5,13H2,1-4H3,(H,32,36)(H,30,31,33)
InChIKeyIXNCZAOKCUNELT-UHFFFAOYSA-N
MW526.01 g/mol
LogP4.26
Rot. Bonds8

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

2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide (PubChem CID 175250023) has the molecular formula C27H29ClFN5O3 and a molecular weight of 526.01 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide
PubChem CID175250023
Molecular FormulaC27H29ClFN5O3
Molecular Weight526.01 g/mol
Exact Mass525.19
IUPAC Name2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide
SMILESCCC(O)C(NC(=O)C(C)N1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cc(C)cc(F)c1
InChIInChI=1S/C27H29ClFN5O3/c1-5-22(35)24(18-8-14(2)9-19(29)10-18)32-25(36)15(3)34-13-17-7-6-16(11-20(17)26(34)37)23-21(28)12-31-27(30-4)33-23/h6-12,15,22,24,35H,5,13H2,1-4H3,(H,32,36)(H,30,31,33)
InChIKeyIXNCZAOKCUNELT-UHFFFAOYSA-N
XLogP4.26
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.01
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide?
The IUPAC name of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide (CID 175250023) is 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide?
The canonical SMILES for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide is CCC(O)C(NC(=O)C(C)N1Cc2ccc(-c3nc(NC)ncc3Cl)cc2C1=O)c1cc(C)cc(F)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide?
The InChIKey is IXNCZAOKCUNELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O3/c1-5-22(35)24(18-8-14(2)9-19(29)10-18)32-25(36)15(3)34-13-17-7-6-16(11-20(17)26(34)37)23-21(28)12-31-27(30-4)33-23/h6-12,15,22,24,35H,5,13H2,1-4H3,(H,32,36)(H,30,31,33).
What are the key properties of 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide?
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide has a molecular weight of 526.01 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methylphenyl)-2-hydroxybutyl]propanamide is sourced from PubChem (CID 175250023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).