2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide

C28H28ClF2N5O3 — CID 129078396

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC(CC(F)F)c1ccccc1
InChIInChI=1S/C28H28ClF2N5O3/c29-22-14-32-28(33-20-8-10-39-11-9-20)35-26(22)18-6-7-19-15-36(27(38)21(19)12-18)16-25(37)34-23(13-24(30)31)17-4-2-1-3-5-17/h1-7,12,14,20,23-24H,8-11,13,15-16H2,(H,34,37)(H,32,33,35)
InChIKeyFOIQALJNAIAIIZ-UHFFFAOYSA-N
MW556.01 g/mol
LogP4.86
Rot. Bonds9

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide (PubChem CID 129078396) has the molecular formula C28H28ClF2N5O3 and a molecular weight of 556.01 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide
PubChem CID129078396
Molecular FormulaC28H28ClF2N5O3
Molecular Weight556.01 g/mol
Exact Mass555.18
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC(CC(F)F)c1ccccc1
InChIInChI=1S/C28H28ClF2N5O3/c29-22-14-32-28(33-20-8-10-39-11-9-20)35-26(22)18-6-7-19-15-36(27(38)21(19)12-18)16-25(37)34-23(13-24(30)31)17-4-2-1-3-5-17/h1-7,12,14,20,23-24H,8-11,13,15-16H2,(H,34,37)(H,32,33,35)
InChIKeyFOIQALJNAIAIIZ-UHFFFAOYSA-N
XLogP4.86
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.01
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate
CID 129077567
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 137478722
N-[(1R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-1-phenylethyl]acetamide
CID 171773894
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
CID 129053272
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(6-cyclopropyl-2-pyridinyl)-2-hydroxyethyl]acetamide
CID 137478601
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide
CID 137478458
2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide
CID 175373820
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-3,3-dimethylbutan-2-yl)acetamide
CID 129077937
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-N-methylacetamide
CID 129053384
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide
CID 129077288
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide
CID 137478763
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(4-fluorophenyl)propan-2-yl]acetamide
CID 129077735

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide (CID 129078396) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC(CC(F)F)c1ccccc1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide?
The InChIKey is FOIQALJNAIAIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O3/c29-22-14-32-28(33-20-8-10-39-11-9-20)35-26(22)18-6-7-19-15-36(27(38)21(19)12-18)16-25(37)34-23(13-24(30)31)17-4-2-1-3-5-17/h1-7,12,14,20,23-24H,8-11,13,15-16H2,(H,34,37)(H,32,33,35).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide has a molecular weight of 556.01 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide is sourced from PubChem (CID 129078396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).