2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide

C29H30ClN5O4 — CID 137478763

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide (PubChem CID 137478763) has the molecular formula C29H30ClN5O4 and a molecular weight of 548.04 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide
• PubChem CID: 137478763
• Molecular Formula: C29H30ClN5O4
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide
• SMILES: O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC1(CO)CCc2ccccc21
• InChI: InChI=1S/C29H30ClN5O4/c30-24-14-31-28(32-21-8-11-39-12-9-21)33-26(24)19-5-6-20-15-35(27(38)22(20)13-19)16-25(37)34-29(17-36)10-7-18-3-1-2-4-23(18)29/h1-6,13-14,21,36H,7-12,15-17H2,(H,34,37)(H,31,32,33)
• InChIKey: ANSUETKROJEMSJ-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide (CID 137478763) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]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-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide is O=C(CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)NC1(CO)CCc2ccccc21.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide?

The InChIKey is ANSUETKROJEMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN5O4/c30-24-14-31-28(32-21-8-11-39-12-9-21)33-26(24)19-5-6-20-15-35(27(38)22(20)13-19)16-25(37)34-29(17-36)10-7-18-3-1-2-4-23(18)29/h1-6,13-14,21,36H,7-12,15-17H2,(H,34,37)(H,31,32,33).

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide has a molecular weight of 548.04 g/mol, XLogP of 3.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[1-(hydroxymethyl)-2,3-dihydroinden-1-yl]acetamide is sourced from PubChem (CID 137478763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).