(2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

C22H33ClFN5O4 — CID 162024781

About (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide

(2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (PubChem CID 162024781) has the molecular formula C22H33ClFN5O4 and a molecular weight of 485.99 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
• PubChem CID: 162024781
• Molecular Formula: C22H33ClFN5O4
• Molecular Weight: 485.99 g/mol
• Exact Mass: 485.22
• IUPAC Name: (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
• SMILES: O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(CCCN2CCOCC2)c1F
• InChI: InChI=1S/C22H33ClFN5O4/c23-22-26-18(6-3-7-28-8-10-33-11-9-28)20(24)19(27-22)13-25-21(31)17(14-29(32)15-30)12-16-4-1-2-5-16/h15-17,32H,1-14H2,(H,25,31)/t17-/m1/s1
• InChIKey: YVFOFXKFPJMHCL-QGZVFWFLSA-N
• XLogP: 2.19
• TPSA: 107.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.99
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The IUPAC name of (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide (CID 162024781) is (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide.

What is the SMILES notation for (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The canonical SMILES for (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCc1nc(Cl)nc(CCCN2CCOCC2)c1F.

What is the InChIKey of (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

The InChIKey is YVFOFXKFPJMHCL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33ClFN5O4/c23-22-26-18(6-3-7-28-8-10-33-11-9-28)20(24)19(27-22)13-25-21(31)17(14-29(32)15-30)12-16-4-1-2-5-16/h15-17,32H,1-14H2,(H,25,31)/t17-/m1/s1.

What are the key properties of (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide?

(2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 485.99 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[2-chloro-5-fluoro-6-(3-morpholin-4-ylpropyl)pyrimidin-4-yl]methyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 162024781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).