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

C29H30ClN5O3 — CID 129077486

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

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one (PubChem CID 129077486) has the molecular formula C29H30ClN5O3 and a molecular weight of 532.04 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one
• PubChem CID: 129077486
• Molecular Formula: C29H30ClN5O3
• Molecular Weight: 532.04 g/mol
• Exact Mass: 531.20
• IUPAC Name: 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one
• SMILES: O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCc2ccccc2CC1
• InChI: InChI=1S/C29H30ClN5O3/c30-25-16-31-29(32-23-9-13-38-14-10-23)33-27(25)21-5-6-22-17-35(28(37)24(22)15-21)18-26(36)34-11-7-19-3-1-2-4-20(19)8-12-34/h1-6,15-16,23H,7-14,17-18H2,(H,31,32,33)
• InChIKey: CDIPSADLEIZARJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.04
LogP ≤ 5	3.97
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-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one?

The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one (CID 129077486) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-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-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one?

The canonical SMILES for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)N1CCc2ccccc2CC1.

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

The InChIKey is CDIPSADLEIZARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O3/c30-25-16-31-29(32-23-9-13-38-14-10-23)33-27(25)21-5-6-22-17-35(28(37)24(22)15-21)18-26(36)34-11-7-19-3-1-2-4-20(19)8-12-34/h1-6,15-16,23H,7-14,17-18H2,(H,31,32,33).

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

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one has a molecular weight of 532.04 g/mol, XLogP of 3.97, 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-oxo-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 129077486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).