4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

C23H25FN8O — CID 159419957

IUPAC4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(NCc3ccc(F)cc3)nc(NC3=NCC(c4ccco4)=C3)n2)CC1
InChIInChI=1S/C23H25FN8O/c1-31-8-10-32(11-9-31)23-29-21(26-14-16-4-6-18(24)7-5-16)28-22(30-23)27-20-13-17(15-25-20)19-3-2-12-33-19/h2-7,12-13H,8-11,14-15H2,1H3,(H2,25,26,27,28,29,30)
InChIKeyRKVQCGQDPUURMM-UHFFFAOYSA-N
MW448.51 g/mol
LogP2.88
Rot. Bonds6

About 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine

4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 159419957) has the molecular formula C23H25FN8O and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID159419957
Molecular FormulaC23H25FN8O
Molecular Weight448.51 g/mol
Exact Mass448.21
IUPAC Name4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(NCc3ccc(F)cc3)nc(NC3=NCC(c4ccco4)=C3)n2)CC1
InChIInChI=1S/C23H25FN8O/c1-31-8-10-32(11-9-31)23-29-21(26-14-16-4-6-18(24)7-5-16)28-22(30-23)27-20-13-17(15-25-20)19-3-2-12-33-19/h2-7,12-13H,8-11,14-15H2,1H3,(H2,25,26,27,28,29,30)
InChIKeyRKVQCGQDPUURMM-UHFFFAOYSA-N
XLogP2.88
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 159419957) is 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is CN1CCN(c2nc(NCc3ccc(F)cc3)nc(NC3=NCC(c4ccco4)=C3)n2)CC1.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is RKVQCGQDPUURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O/c1-31-8-10-32(11-9-31)23-29-21(26-14-16-4-6-18(24)7-5-16)28-22(30-23)27-20-13-17(15-25-20)19-3-2-12-33-19/h2-7,12-13H,8-11,14-15H2,1H3,(H2,25,26,27,28,29,30).
What are the key properties of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 448.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 159419957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).