6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one

C30H32ClN5O3 — CID 129077596

About 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one (PubChem CID 129077596) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one
• PubChem CID: 129077596
• Molecular Formula: C30H32ClN5O3
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.22
• IUPAC Name: 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one
• SMILES: O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCC[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C30H32ClN5O3/c31-26-16-32-30(33-24-10-13-39-14-11-24)34-28(26)21-8-9-23-18-36(29(38)25(23)15-21)19-27(37)35-12-4-7-22(17-35)20-5-2-1-3-6-20/h1-3,5-6,8-9,15-16,22,24H,4,7,10-14,17-19H2,(H,32,33,34)/t22-/m1/s1
• InChIKey: AQQHVGFDDFDNRQ-JOCHJYFZSA-N
• XLogP: 4.75
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one?

The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one (CID 129077596) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one.

What is the SMILES notation for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCC[C@@H](c2ccccc2)C1.

What is the InChIKey of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one?

The InChIKey is AQQHVGFDDFDNRQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c31-26-16-32-30(33-24-10-13-39-14-11-24)34-28(26)21-8-9-23-18-36(29(38)25(23)15-21)19-27(37)35-12-4-7-22(17-35)20-5-2-1-3-6-20/h1-3,5-6,8-9,15-16,22,24H,4,7,10-14,17-19H2,(H,32,33,34)/t22-/m1/s1.

What are the key properties of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one?

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 546.07 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129077596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).