2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide

C26H28ClN5O4 — CID 137478451

About 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide

2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide (PubChem CID 137478451) has the molecular formula C26H28ClN5O4 and a molecular weight of 509.99 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
• PubChem CID: 137478451
• Molecular Formula: C26H28ClN5O4
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.18
• IUPAC Name: 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
• SMILES: COc1cccc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC(C)CO)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C26H28ClN5O4/c1-15(14-33)29-26-28-11-22(27)24(31-26)18-7-8-19-12-32(25(35)21(19)10-18)13-23(34)30-16(2)17-5-4-6-20(9-17)36-3/h4-11,15-16,33H,12-14H2,1-3H3,(H,30,34)(H,28,29,31)
• InChIKey: MOZKANXHJWTPGE-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide (CID 137478451) is 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide is COc1cccc(C(C)NC(=O)CN2Cc3ccc(-c4nc(NC(C)CO)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide?

The InChIKey is MOZKANXHJWTPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O4/c1-15(14-33)29-26-28-11-22(27)24(31-26)18-7-8-19-12-32(25(35)21(19)10-18)13-23(34)30-16(2)17-5-4-6-20(9-17)36-3/h4-11,15-16,33H,12-14H2,1-3H3,(H,30,34)(H,28,29,31).

What are the key properties of 2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide?

2-[5-[5-chloro-2-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide has a molecular weight of 509.99 g/mol, XLogP of 3.43, 9 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-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 137478451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).