2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide

C52H66Cl2N12O6 — CID 159472259

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide (PubChem CID 159472259) has the molecular formula C52H66Cl2N12O6 and a molecular weight of 1026.08 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide
• PubChem CID: 159472259
• Molecular Formula: C52H66Cl2N12O6
• Molecular Weight: 1026.08 g/mol
• Exact Mass: 1024.46
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide
• SMILES: C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)[C@@H]1CCCNC1.C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)[C@H]1CCCNC1
• InChI: InChI=1S/2C26H33ClN6O3/c2*1-16(18-3-2-8-28-12-18)30-23(34)15-33-14-19-5-4-17(11-21(19)25(33)35)24-22(27)13-29-26(32-24)31-20-6-9-36-10-7-20/h2*4-5,11,13,16,18,20,28H,2-3,6-10,12,14-15H2,1H3,(H,30,34)(H,29,31,32)/t16-,18+;16-,18-/m11/s1
• InChIKey: LVYJKLVOZBGBTL-HUWMFRBKSA-N
• XLogP: 5.70
• TPSA: 216.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1026.08
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide (CID 159472259) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]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-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide is C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)[C@@H]1CCCNC1.C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)[C@H]1CCCNC1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide?

The InChIKey is LVYJKLVOZBGBTL-HUWMFRBKSA-N. The full InChI is InChI=1S/2C26H33ClN6O3/c2*1-16(18-3-2-8-28-12-18)30-23(34)15-33-14-19-5-4-17(11-21(19)25(33)35)24-22(27)13-29-26(32-24)31-20-6-9-36-10-7-20/h2*4-5,11,13,16,18,20,28H,2-3,6-10,12,14-15H2,1H3,(H,30,34)(H,29,31,32)/t16-,18+;16-,18-/m11/s1.

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide has a molecular weight of 1026.08 g/mol, XLogP of 5.70, 14 rotatable bonds, 6 hydrogen bond donors, and 14 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-[(1R)-1-[(3S)-piperidin-3-yl]ethyl]acetamide;2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[(3R)-piperidin-3-yl]ethyl]acetamide is sourced from PubChem (CID 159472259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).