[4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

C22H26F3N9O — CID 166859618

About [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone

[4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 166859618) has the molecular formula C22H26F3N9O and a molecular weight of 489.51 g/mol. Its IUPAC name is [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 166859618
• Molecular Formula: C22H26F3N9O
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.22
• IUPAC Name: [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
• SMILES: C/C(N)=C(\c1nc(N2CCN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)ncc1F)N(C)N
• InChI: InChI=1S/C22H26F3N9O/c1-13(26)20(31(2)27)19-17(25)12-28-21(30-19)32-5-7-33(8-6-32)22(35)34-18(3-4-29-34)14-9-15(23)11-16(24)10-14/h4,9-12,18H,3,5-8,26-27H2,1-2H3/b20-13-
• InChIKey: UFOKWBLNLGLGRI-MOSHPQCFSA-N
• XLogP: 2.02
• TPSA: 120.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 166859618) is [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is C/C(N)=C(\c1nc(N2CCN(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)ncc1F)N(C)N.

What is the InChIKey of [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is UFOKWBLNLGLGRI-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H26F3N9O/c1-13(26)20(31(2)27)19-17(25)12-28-21(30-19)32-5-7-33(8-6-32)22(35)34-18(3-4-29-34)14-9-15(23)11-16(24)10-14/h4,9-12,18H,3,5-8,26-27H2,1-2H3/b20-13-.

What are the key properties of [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone?

[4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 489.51 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(Z)-2-amino-1-[amino(methyl)amino]prop-1-enyl]-5-fluoropyrimidin-2-yl]piperazin-1-yl]-[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 166859618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).