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

C24H28ClN5O4 — CID 129077791

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

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 129077791) has the molecular formula C24H28ClN5O4 and a molecular weight of 485.97 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
• PubChem CID: 129077791
• Molecular Formula: C24H28ClN5O4
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.18
• IUPAC Name: 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
• SMILES: O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCC[C@H](O)C1
• InChI: InChI=1S/C24H28ClN5O4/c25-20-11-26-24(27-17-5-8-34-9-6-17)28-22(20)15-3-4-16-12-30(23(33)19(16)10-15)14-21(32)29-7-1-2-18(31)13-29/h3-4,10-11,17-18,31H,1-2,5-9,12-14H2,(H,26,27,28)/t18-/m0/s1
• InChIKey: CTCVPLCDXKBYCY-SFHVURJKSA-N
• XLogP: 2.33
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 129077791) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one.

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

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

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

The InChIKey is CTCVPLCDXKBYCY-SFHVURJKSA-N. The full InChI is InChI=1S/C24H28ClN5O4/c25-20-11-26-24(27-17-5-8-34-9-6-17)28-22(20)15-3-4-16-12-30(23(33)19(16)10-15)14-21(32)29-7-1-2-18(31)13-29/h3-4,10-11,17-18,31H,1-2,5-9,12-14H2,(H,26,27,28)/t18-/m0/s1.

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

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 485.97 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129077791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).