2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide

C26H27ClFN7O4 — CID 145298280

About 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide

2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 145298280) has the molecular formula C26H27ClFN7O4 and a molecular weight of 556.00 g/mol. Its IUPAC name is 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
• PubChem CID: 145298280
• Molecular Formula: C26H27ClFN7O4
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.18
• IUPAC Name: 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
• SMILES: CN/C(=C\N)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)NC(CO)c2cc(F)cc(OC)c2)C3)n1
• InChI: InChI=1S/C26H27ClFN7O4/c1-30-22(9-29)33-26-31-10-20(27)24(34-26)14-3-4-15-11-35(25(38)19(15)7-14)12-23(37)32-21(13-36)16-5-17(28)8-18(6-16)39-2/h3-10,21,30,36H,11-13,29H2,1-2H3,(H,32,37)(H,31,33,34)/b22-9+
• InChIKey: GYQDAGNZVGGUDR-LSFURLLWSA-N
• XLogP: 2.14
• TPSA: 154.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?

The IUPAC name of 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (CID 145298280) is 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

What is the SMILES notation for 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?

The canonical SMILES for 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is CN/C(=C\N)Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)NC(CO)c2cc(F)cc(OC)c2)C3)n1.

What is the InChIKey of 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?

The InChIKey is GYQDAGNZVGGUDR-LSFURLLWSA-N. The full InChI is InChI=1S/C26H27ClFN7O4/c1-30-22(9-29)33-26-31-10-20(27)24(34-26)14-3-4-15-11-35(25(38)19(15)7-14)12-23(37)32-21(13-36)16-5-17(28)8-18(6-16)39-2/h3-10,21,30,36H,11-13,29H2,1-2H3,(H,32,37)(H,31,33,34)/b22-9+.

What are the key properties of 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?

2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 556.00 g/mol, XLogP of 2.14, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-[[(E)-2-amino-1-(methylamino)ethenyl]amino]-5-chloropyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 145298280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).