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

C26H26ClN5O4 — CID 175373820

IUPAC2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCO4)ncc3Cl)cc2C1=O)NC(CCO)c1ccccc1
InChIInChI=1S/C26H26ClN5O4/c27-20-13-28-26(30-23-9-11-36-23)31-24(20)17-6-7-18-14-32(25(35)19(18)12-17)15-22(34)29-21(8-10-33)16-4-2-1-3-5-16/h1-7,12-13,21,23,33H,8-11,14-15H2,(H,29,34)(H,28,30,31)
InChIKeySWMXYUAEOXUAJA-UHFFFAOYSA-N
MW507.98 g/mol
LogP3.15
Rot. Bonds9

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

2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide (PubChem CID 175373820) has the molecular formula C26H26ClN5O4 and a molecular weight of 507.98 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide
PubChem CID175373820
Molecular FormulaC26H26ClN5O4
Molecular Weight507.98 g/mol
Exact Mass507.17
IUPAC Name2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide
SMILESO=C(CN1Cc2ccc(-c3nc(NC4CCO4)ncc3Cl)cc2C1=O)NC(CCO)c1ccccc1
InChIInChI=1S/C26H26ClN5O4/c27-20-13-28-26(30-23-9-11-36-23)31-24(20)17-6-7-18-14-32(25(35)19(18)12-17)15-22(34)29-21(8-10-33)16-4-2-1-3-5-16/h1-7,12-13,21,23,33H,8-11,14-15H2,(H,29,34)(H,28,30,31)
InChIKeySWMXYUAEOXUAJA-UHFFFAOYSA-N
XLogP3.15
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.98
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
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-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 137478533
2-[5-[5-chloro-2-[[(3S)-oxan-3-yl]amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]acetamide
CID 129077282
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide
CID 129078223
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
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-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2R)-2,3-dihydroxy-1-phenylpropyl]acetamide
CID 129078239
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]acetic acid
CID 129053272

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide?
The IUPAC name of 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) is 2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide is O=C(CN1Cc2ccc(-c3nc(NC4CCO4)ncc3Cl)cc2C1=O)NC(CCO)c1ccccc1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide?
The InChIKey is SWMXYUAEOXUAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4/c27-20-13-28-26(30-23-9-11-36-23)31-24(20)17-6-7-18-14-32(25(35)19(18)12-17)15-22(34)29-21(8-10-33)16-4-2-1-3-5-16/h1-7,12-13,21,23,33H,8-11,14-15H2,(H,29,34)(H,28,30,31).
What are the key properties of 2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide?
2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide has a molecular weight of 507.98 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxetan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3-hydroxy-1-phenylpropyl)acetamide is sourced from PubChem (CID 175373820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).