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

C₂₇H₃₂ClN₇O₃ — CID 129078327

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide (PubChem CID 129078327) has the molecular formula C₂₇H₃₂ClN₇O₃ and a molecular weight of 538.05 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-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide
• PubChem CID: 129078327
• Molecular Formula: C₂₇H₃₂ClN₇O₃
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide
• SMILES: Cc1nn(C)cc1CC(C)NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
• InChI: InChI=1S/C27H32ClN7O3/c1-16(10-20-13-34(3)33-17(20)2)30-24(36)15-35-14-19-5-4-18(11-22(19)26(35)37)25-23(28)12-29-27(32-25)31-21-6-8-38-9-7-21/h4-5,11-13,16,21H,6-10,14-15H2,1-3H3,(H,30,36)(H,29,31,32)
• InChIKey: AKFFWVVNLNHIAE-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide (CID 129078327) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]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-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide is Cc1nn(C)cc1CC(C)NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide?

The InChIKey is AKFFWVVNLNHIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3/c1-16(10-20-13-34(3)33-17(20)2)30-24(36)15-35-14-19-5-4-18(11-22(19)26(35)37)25-23(28)12-29-27(32-25)31-21-6-8-38-9-7-21/h4-5,11-13,16,21H,6-10,14-15H2,1-3H3,(H,30,36)(H,29,31,32).

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-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide has a molecular weight of 538.05 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1,3-dimethylpyrazol-4-yl)propan-2-yl]acetamide is sourced from PubChem (CID 129078327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129078327 — identifiers, structure, computed properties (public domain)

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