N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide

C22H35ClFN7O3 — CID 163513318

About N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide

N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide (PubChem CID 163513318) has the molecular formula C22H35ClFN7O3 and a molecular weight of 500.02 g/mol. Its IUPAC name is N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide
• PubChem CID: 163513318
• Molecular Formula: C22H35ClFN7O3
• Molecular Weight: 500.02 g/mol
• Exact Mass: 499.25
• IUPAC Name: N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide
• SMILES: C[C@@H]1[C@H](C)N(c2nc(Cl)nc(NNC(=O)[C@H](CCC3CCCC3)CN(O)C=O)c2F)CCN1C
• InChI: InChI=1S/C22H35ClFN7O3/c1-14-15(2)31(11-10-29(14)3)20-18(24)19(25-22(23)26-20)27-28-21(33)17(12-30(34)13-32)9-8-16-6-4-5-7-16/h13-17,34H,4-12H2,1-3H3,(H,28,33)(H,25,26,27)/t14-,15+,17-/m1/s1
• InChIKey: DEOLPYLEGFEEEP-HLLBOEOZSA-N
• XLogP: 2.68
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.02
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide?

The IUPAC name of N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide (CID 163513318) is N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide.

What is the SMILES notation for N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide?

The canonical SMILES for N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide is C[C@@H]1[C@H](C)N(c2nc(Cl)nc(NNC(=O)[C@H](CCC3CCCC3)CN(O)C=O)c2F)CCN1C.

What is the InChIKey of N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide?

The InChIKey is DEOLPYLEGFEEEP-HLLBOEOZSA-N. The full InChI is InChI=1S/C22H35ClFN7O3/c1-14-15(2)31(11-10-29(14)3)20-18(24)19(25-22(23)26-20)27-28-21(33)17(12-30(34)13-32)9-8-16-6-4-5-7-16/h13-17,34H,4-12H2,1-3H3,(H,28,33)(H,25,26,27)/t14-,15+,17-/m1/s1.

What are the key properties of N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide?

N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide has a molecular weight of 500.02 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[[[2-chloro-5-fluoro-6-[(2S,3R)-2,3,4-trimethylpiperazin-1-yl]pyrimidin-4-yl]amino]carbamoyl]-4-cyclopentylbutyl]-N-hydroxyformamide is sourced from PubChem (CID 163513318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).