2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide

C27H28ClFN8O4 — CID 175638057

About 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide

2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (PubChem CID 175638057) has the molecular formula C27H28ClFN8O4 and a molecular weight of 583.02 g/mol. Its IUPAC name is 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
• PubChem CID: 175638057
• Molecular Formula: C27H28ClFN8O4
• Molecular Weight: 583.02 g/mol
• Exact Mass: 582.19
• IUPAC Name: 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide
• SMILES: [H]/N=C/C(=Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2cc(F)cc(OC)c2)[C@@H]3C)n1)NNC
• InChI: InChI=1S/C27H28ClFN8O4/c1-14-19-5-4-15(25-21(28)11-32-27(35-25)34-23(10-30)36-31-2)8-20(19)26(40)37(14)12-24(39)33-22(13-38)16-6-17(29)9-18(7-16)41-3/h4-11,14,22,30-31,38H,12-13H2,1-3H3,(H,33,39)(H,32,34,35,36)/b30-10+/t14-,22-/m1/s1
• InChIKey: AMPDTXHHTIZTFA-QDEVIFGYSA-N
• XLogP: 2.71
• TPSA: 164.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.02
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?

The IUPAC name of 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide (CID 175638057) is 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide.

What is the SMILES notation for 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?

The canonical SMILES for 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is [H]/N=C/C(=Nc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N(CC(=O)N[C@H](CO)c2cc(F)cc(OC)c2)[C@@H]3C)n1)NNC.

What is the InChIKey of 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?

The InChIKey is AMPDTXHHTIZTFA-QDEVIFGYSA-N. The full InChI is InChI=1S/C27H28ClFN8O4/c1-14-19-5-4-15(25-21(28)11-32-27(35-25)34-23(10-30)36-31-2)8-20(19)26(40)37(14)12-24(39)33-22(13-38)16-6-17(29)9-18(7-16)41-3/h4-11,14,22,30-31,38H,12-13H2,1-3H3,(H,33,39)(H,32,34,35,36)/b30-10+/t14-,22-/m1/s1.

What are the key properties of 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide?

2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 583.02 g/mol, XLogP of 2.71, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-5-[5-chloro-2-[[2-imino-1-(2-methylhydrazinyl)ethylidene]amino]pyrimidin-4-yl]-1-methyl-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 175638057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).