4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine

C21H25FN8O — CID 143515522

IUPAC4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine
SMILES[H]/N=C/c1c(N)cccc1N(CCCOC)c1nc(Nc2ccc(N)c(N)c2)ncc1F
InChIInChI=1S/C21H25FN8O/c1-31-9-3-8-30(19-5-2-4-16(24)14(19)11-23)20-15(22)12-27-21(29-20)28-13-6-7-17(25)18(26)10-13/h2,4-7,10-12,23H,3,8-9,24-26H2,1H3,(H,27,28,29)/b23-11+
InChIKeyMAAXZLICUBJQJO-FOKLQQMPSA-N
MW424.48 g/mol
LogP3.28
Rot. Bonds9

About 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine

4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine (PubChem CID 143515522) has the molecular formula C21H25FN8O and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine
PubChem CID143515522
Molecular FormulaC21H25FN8O
Molecular Weight424.48 g/mol
Exact Mass424.21
IUPAC Name4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine
SMILES[H]/N=C/c1c(N)cccc1N(CCCOC)c1nc(Nc2ccc(N)c(N)c2)ncc1F
InChIInChI=1S/C21H25FN8O/c1-31-9-3-8-30(19-5-2-4-16(24)14(19)11-23)20-15(22)12-27-21(29-20)28-13-6-7-17(25)18(26)10-13/h2,4-7,10-12,23H,3,8-9,24-26H2,1H3,(H,27,28,29)/b23-11+
InChIKeyMAAXZLICUBJQJO-FOKLQQMPSA-N
XLogP3.28
TPSA152.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine (CID 143515522) is 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine is [H]/N=C/c1c(N)cccc1N(CCCOC)c1nc(Nc2ccc(N)c(N)c2)ncc1F.
What is the InChIKey of 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine?
The InChIKey is MAAXZLICUBJQJO-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H25FN8O/c1-31-9-3-8-30(19-5-2-4-16(24)14(19)11-23)20-15(22)12-27-21(29-20)28-13-6-7-17(25)18(26)10-13/h2,4-7,10-12,23H,3,8-9,24-26H2,1H3,(H,27,28,29)/b23-11+.
What are the key properties of 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine?
4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine has a molecular weight of 424.48 g/mol, XLogP of 3.28, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-amino-2-methanimidoyl-N-(3-methoxypropyl)anilino]-5-fluoropyrimidin-2-yl]benzene-1,2,4-triamine is sourced from PubChem (CID 143515522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).