N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide

C28H37FN10O2 — CID 58877373

About N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide

N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide (PubChem CID 58877373) has the molecular formula C28H37FN10O2 and a molecular weight of 564.67 g/mol. Its IUPAC name is N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide.

Molecular Properties

• Compound Name: N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide
• PubChem CID: 58877373
• Molecular Formula: C28H37FN10O2
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.31
• IUPAC Name: N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide
• SMILES: CN1CCN(Cc2ccc(Nc3ccnc(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1
• InChI: InChI=1S/C28H37FN10O2/c1-36-8-10-38(11-9-36)20-21-2-4-22(5-3-21)32-23-6-7-30-25(18-23)27(41)34-35-28-31-19-24(29)26(33-28)39-14-12-37(13-15-39)16-17-40/h2-7,18-19,40H,8-17,20H2,1H3,(H,30,32)(H,34,41)(H,31,33,35)
• InChIKey: AXVZZPNRNJOKPU-UHFFFAOYSA-N
• XLogP: 1.37
• TPSA: 125.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide?

The IUPAC name of N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide (CID 58877373) is N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide.

What is the SMILES notation for N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide?

The canonical SMILES for N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide is CN1CCN(Cc2ccc(Nc3ccnc(C(=O)NNc4ncc(F)c(N5CCN(CCO)CC5)n4)c3)cc2)CC1.

What is the InChIKey of N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide?

The InChIKey is AXVZZPNRNJOKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN10O2/c1-36-8-10-38(11-9-36)20-21-2-4-22(5-3-21)32-23-6-7-30-25(18-23)27(41)34-35-28-31-19-24(29)26(33-28)39-14-12-37(13-15-39)16-17-40/h2-7,18-19,40H,8-17,20H2,1H3,(H,30,32)(H,34,41)(H,31,33,35).

What are the key properties of N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide?

N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide has a molecular weight of 564.67 g/mol, XLogP of 1.37, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]-4-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyridine-2-carbohydrazide is sourced from PubChem (CID 58877373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).