2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide

C25H27ClN6O3 — CID 145298373

IUPAC2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide
SMILESCc1cccc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C25H27ClN6O3/c1-14(2)28-25-27-10-19(26)23(31-25)16-7-8-17-11-32(24(35)18(17)9-16)12-22(34)30-21(13-33)20-6-4-5-15(3)29-20/h4-10,14,21,33H,11-13H2,1-3H3,(H,30,34)(H,27,28,31)
InChIKeyXXMJSSCCOOZPJP-UHFFFAOYSA-N
MW494.98 g/mol
LogP3.13
Rot. Bonds8

About 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide

2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide (PubChem CID 145298373) has the molecular formula C25H27ClN6O3 and a molecular weight of 494.98 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide
PubChem CID145298373
Molecular FormulaC25H27ClN6O3
Molecular Weight494.98 g/mol
Exact Mass494.18
IUPAC Name2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide
SMILESCc1cccc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)n1
InChIInChI=1S/C25H27ClN6O3/c1-14(2)28-25-27-10-19(26)23(31-25)16-7-8-17-11-32(24(35)18(17)9-16)12-22(34)30-21(13-33)20-6-4-5-15(3)29-20/h4-10,14,21,33H,11-13H2,1-3H3,(H,30,34)(H,27,28,31)
InChIKeyXXMJSSCCOOZPJP-UHFFFAOYSA-N
XLogP3.13
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.98
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide with MolForge

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Related Compounds

(2R)-2-[5-[5-chloro-2-(cyclopentylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide
CID 175637788
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
(2R)-2-[5-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]propanamide
CID 129077352
2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 137478451
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-[[(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-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(4-fluorophenyl)-2-hydroxyethyl]acetamide
CID 137478722
2-[5-[5-chloro-2-(2-hydroxyethylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]acetamide
CID 129077285
2-[5-[5-chloro-2-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(3-methylphenyl)butyl]acetamide
CID 175250153
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-(methylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S,2S)-2-cyclopropyl-2-hydroxy-1-phenylethyl]acetamide
CID 129078223

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide (CID 145298373) is 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide is Cc1cccc(C(CO)NC(=O)CN2Cc3ccc(-c4nc(NC(C)C)ncc4Cl)cc3C2=O)n1.
What is the InChIKey of 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide?
The InChIKey is XXMJSSCCOOZPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3/c1-14(2)28-25-27-10-19(26)23(31-25)16-7-8-17-11-32(24(35)18(17)9-16)12-22(34)30-21(13-33)20-6-4-5-15(3)29-20/h4-10,14,21,33H,11-13H2,1-3H3,(H,30,34)(H,27,28,31).
What are the key properties of 2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide?
2-[5-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide has a molecular weight of 494.98 g/mol, XLogP of 3.13, 8 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-(propan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(6-methyl-2-pyridinyl)ethyl]acetamide is sourced from PubChem (CID 145298373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).