N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride

C22H27ClF2N8O — CID 18520405

About N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride

N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride (PubChem CID 18520405) has the molecular formula C22H27ClF2N8O and a molecular weight of 492.96 g/mol. Its IUPAC name is N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride.

Molecular Properties

• Compound Name: N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride
• PubChem CID: 18520405
• Molecular Formula: C22H27ClF2N8O
• Molecular Weight: 492.96 g/mol
• Exact Mass: 492.20
• IUPAC Name: N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride
• SMILES: Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N(C)O)nc(N)n1.Cl
• InChI: InChI=1S/C22H26F2N8O.ClH/c1-15-16(14-26-32(15)21-13-20(29(2)33)27-22(25)28-21)4-3-5-30-6-8-31(9-7-30)19-11-17(23)10-18(24)12-19;/h3-4,10-14,33H,5-9H2,1-2H3,(H2,25,27,28);1H/b4-3+
• InChIKey: YHEBWSARQAXDRC-BJILWQEISA-N
• XLogP: 2.91
• TPSA: 99.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.96
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride?

The IUPAC name of N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride (CID 18520405) is N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride.

What is the SMILES notation for N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride?

The canonical SMILES for N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride is Cc1c(/C=C/CN2CCN(c3cc(F)cc(F)c3)CC2)cnn1-c1cc(N(C)O)nc(N)n1.Cl.

What is the InChIKey of N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride?

The InChIKey is YHEBWSARQAXDRC-BJILWQEISA-N. The full InChI is InChI=1S/C22H26F2N8O.ClH/c1-15-16(14-26-32(15)21-13-20(29(2)33)27-22(25)28-21)4-3-5-30-6-8-31(9-7-30)19-11-17(23)10-18(24)12-19;/h3-4,10-14,33H,5-9H2,1-2H3,(H2,25,27,28);1H/b4-3+;.

What are the key properties of N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride?

N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride has a molecular weight of 492.96 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride is sourced from PubChem (CID 18520405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).