2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide

C32H32ClN7O4 — CID 137478865

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide
SMILESCC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccc(-c2nccc(CO)n2)cc1
InChIInChI=1S/C32H32ClN7O4/c1-19(20-2-4-21(5-3-20)30-34-11-8-25(18-41)37-30)36-28(42)17-40-16-23-7-6-22(14-26(23)31(40)43)29-27(33)15-35-32(39-29)38-24-9-12-44-13-10-24/h2-8,11,14-15,19,24,41H,9-10,12-13,16-18H2,1H3,(H,36,42)(H,35,38,39)
InChIKeySPRXYHHEBSMSPB-UHFFFAOYSA-N
MW614.11 g/mol
LogP4.17
Rot. Bonds9

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide (PubChem CID 137478865) has the molecular formula C32H32ClN7O4 and a molecular weight of 614.11 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide
PubChem CID137478865
Molecular FormulaC32H32ClN7O4
Molecular Weight614.11 g/mol
Exact Mass613.22
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide
SMILESCC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccc(-c2nccc(CO)n2)cc1
InChIInChI=1S/C32H32ClN7O4/c1-19(20-2-4-21(5-3-20)30-34-11-8-25(18-41)37-30)36-28(42)17-40-16-23-7-6-22(14-26(23)31(40)43)29-27(33)15-35-32(39-29)38-24-9-12-44-13-10-24/h2-8,11,14-15,19,24,41H,9-10,12-13,16-18H2,1H3,(H,36,42)(H,35,38,39)
InChIKeySPRXYHHEBSMSPB-UHFFFAOYSA-N
XLogP4.17
TPSA142.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.11
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide with MolForge

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Related Compounds

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
CID 129077798
Pyrrolo[1,2-a]pyrazin-1(2H)-one, 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-7-[2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-
CID 91864560
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
CID 129053136
(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide
CID 129053149
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
CID 129053289
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 129053305
US10457669, Example 992
CID 129053409
ERK1/2 inhibitor 1
CID 129053491
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
CID 129077199
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one
CID 129077220
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one
CID 129077486
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
CID 129077836

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-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide (CID 137478865) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]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-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide is CC(NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1ccc(-c2nccc(CO)n2)cc1.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide?
The InChIKey is SPRXYHHEBSMSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7O4/c1-19(20-2-4-21(5-3-20)30-34-11-8-25(18-41)37-30)36-28(42)17-40-16-23-7-6-22(14-26(23)31(40)43)29-27(33)15-35-32(39-29)38-24-9-12-44-13-10-24/h2-8,11,14-15,19,24,41H,9-10,12-13,16-18H2,1H3,(H,36,42)(H,35,38,39).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide has a molecular weight of 614.11 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 9 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-[1-[4-[4-(hydroxymethyl)pyrimidin-2-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 137478865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).