N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide

C27H28ClN5O3 — CID 129077223

IUPACN-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H28ClN5O3/c1-32(15-18-5-3-2-4-6-18)24(34)17-33-16-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(31-25)30-21-9-11-36-12-10-21/h2-8,13-14,21H,9-12,15-17H2,1H3,(H,29,30,31)
InChIKeyGHGRMGRNWYIABV-UHFFFAOYSA-N
MW506.01 g/mol
LogP4.00
Rot. Bonds7

About N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide

N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide (PubChem CID 129077223) has the molecular formula C27H28ClN5O3 and a molecular weight of 506.01 g/mol. Its IUPAC name is N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
PubChem CID129077223
Molecular FormulaC27H28ClN5O3
Molecular Weight506.01 g/mol
Exact Mass505.19
IUPAC NameN-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C27H28ClN5O3/c1-32(15-18-5-3-2-4-6-18)24(34)17-33-16-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(31-25)30-21-9-11-36-12-10-21/h2-8,13-14,21H,9-12,15-17H2,1H3,(H,29,30,31)
InChIKeyGHGRMGRNWYIABV-UHFFFAOYSA-N
XLogP4.00
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.01
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide (CID 129077223) is N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide?
The InChIKey is GHGRMGRNWYIABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3/c1-32(15-18-5-3-2-4-6-18)24(34)17-33-16-20-8-7-19(13-22(20)26(33)35)25-23(28)14-29-27(31-25)30-21-9-11-36-12-10-21/h2-8,13-14,21H,9-12,15-17H2,1H3,(H,29,30,31).
What are the key properties of N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide?
N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide has a molecular weight of 506.01 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide is sourced from PubChem (CID 129077223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).