4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine

C17H23F2N9 — CID 154533804

IUPAC4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NN)nc(N)nc1NCCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H23F2N9/c18-11-1-2-14(13(19)9-11)28-7-5-27(6-8-28)4-3-23-15-12(10-20)16(26-22)25-17(21)24-15/h1-2,9-10,20H,3-8,22H2,(H4,21,23,24,25,26)/b20-10+
InChIKeyWVJCIGSGLCAJKA-KEBDBYFISA-N
MW391.43 g/mol
LogP0.85
Rot. Bonds7

About 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine

4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine (PubChem CID 154533804) has the molecular formula C17H23F2N9 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine
PubChem CID154533804
Molecular FormulaC17H23F2N9
Molecular Weight391.43 g/mol
Exact Mass391.20
IUPAC Name4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine
SMILES[H]/N=C/c1c(NN)nc(N)nc1NCCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H23F2N9/c18-11-1-2-14(13(19)9-11)28-7-5-27(6-8-28)4-3-23-15-12(10-20)16(26-22)25-17(21)24-15/h1-2,9-10,20H,3-8,22H2,(H4,21,23,24,25,26)/b20-10+
InChIKeyWVJCIGSGLCAJKA-KEBDBYFISA-N
XLogP0.85
TPSA132.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 50.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine (CID 154533804) is 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine is [H]/N=C/c1c(NN)nc(N)nc1NCCN1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine?
The InChIKey is WVJCIGSGLCAJKA-KEBDBYFISA-N. The full InChI is InChI=1S/C17H23F2N9/c18-11-1-2-14(13(19)9-11)28-7-5-27(6-8-28)4-3-23-15-12(10-20)16(26-22)25-17(21)24-15/h1-2,9-10,20H,3-8,22H2,(H4,21,23,24,25,26)/b20-10+.
What are the key properties of 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine?
4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine has a molecular weight of 391.43 g/mol, XLogP of 0.85, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]-6-hydrazinyl-5-methanimidoylpyrimidine-2,4-diamine is sourced from PubChem (CID 154533804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).