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

C28H28ClN5O3 — CID 129078300

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

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 129078300) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
• PubChem CID: 129078300
• Molecular Formula: C28H28ClN5O3
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.19
• IUPAC Name: 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one
• SMILES: O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CCCc2ccccc21
• InChI: InChI=1S/C28H28ClN5O3/c29-23-15-30-28(31-21-9-12-37-13-10-21)32-26(23)19-7-8-20-16-33(27(36)22(20)14-19)17-25(35)34-11-3-5-18-4-1-2-6-24(18)34/h1-2,4,6-8,14-15,21H,3,5,9-13,16-17H2,(H,30,31,32)
• InChIKey: NKBBVSDTLKUXDM-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	4.32
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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?

The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one (CID 129078300) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is O=C1c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2CN1CC(=O)N1CCCc2ccccc21.

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

The InChIKey is NKBBVSDTLKUXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c29-23-15-30-28(31-21-9-12-37-13-10-21)32-26(23)19-7-8-20-16-33(27(36)22(20)14-19)17-25(35)34-11-3-5-18-4-1-2-6-24(18)34/h1-2,4,6-8,14-15,21H,3,5,9-13,16-17H2,(H,30,31,32).

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

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 518.02 g/mol, XLogP of 4.32, 5 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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129078300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).