[5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium

C23H25F2N10+ — CID 149100472

About [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium

[5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium (PubChem CID 149100472) has the molecular formula C23H25F2N10+ and a molecular weight of 479.52 g/mol. Its IUPAC name is [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium.

Molecular Properties

• Compound Name: [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium
• PubChem CID: 149100472
• Molecular Formula: C23H25F2N10+
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.22
• IUPAC Name: [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium
• SMILES: Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)c(C=[NH2+])c2nc(-c3cccnc3)nn12
• InChI: InChI=1S/C23H24F2N10/c24-16-3-4-19(18(25)12-16)34-10-8-33(9-11-34)7-6-29-21-17(13-26)22-30-20(15-2-1-5-28-14-15)32-35(22)23(27)31-21/h1-5,12-14,26,29H,6-11H2,(H2,27,31)/p+1
• InChIKey: QUNIPQTYXMKXOB-UHFFFAOYSA-O
• XLogP: 0.46
• TPSA: 126.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium?

The IUPAC name of [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium (CID 149100472) is [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium.

What is the SMILES notation for [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium?

The canonical SMILES for [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium is Nc1nc(NCCN2CCN(c3ccc(F)cc3F)CC2)c(C=[NH2+])c2nc(-c3cccnc3)nn12.

What is the InChIKey of [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium?

The InChIKey is QUNIPQTYXMKXOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24F2N10/c24-16-3-4-19(18(25)12-16)34-10-8-33(9-11-34)7-6-29-21-17(13-26)22-30-20(15-2-1-5-28-14-15)32-35(22)23(27)31-21/h1-5,12-14,26,29H,6-11H2,(H2,27,31)/p+1.

What are the key properties of [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium?

[5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium has a molecular weight of 479.52 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylamino]-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methylideneazanium is sourced from PubChem (CID 149100472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).