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

C24H27FN8O — CID 159419958

IUPAC4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(NC3=NCC(c4ccco4)=C3)nc(N(C)Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H27FN8O/c1-31-9-11-33(12-10-31)24-29-22(27-21-14-18(15-26-21)20-4-3-13-34-20)28-23(30-24)32(2)16-17-5-7-19(25)8-6-17/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,27,28,29,30)
InChIKeyFKAJDDDPXRZJHQ-UHFFFAOYSA-N
MW462.53 g/mol
LogP2.90
Rot. Bonds6

About 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-4-N-methyl-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]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 159419958) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-4-N-methyl-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]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID159419958
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESCN1CCN(c2nc(NC3=NCC(c4ccco4)=C3)nc(N(C)Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C24H27FN8O/c1-31-9-11-33(12-10-31)24-29-22(27-21-14-18(15-26-21)20-4-3-13-34-20)28-23(30-24)32(2)16-17-5-7-19(25)8-6-17/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,26,27,28,29,30)
InChIKeyFKAJDDDPXRZJHQ-UHFFFAOYSA-N
XLogP2.90
TPSA85.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-4-N-methyl-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]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 159419958) is 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-4-N-methyl-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]-4-N-methyl-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]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is CN1CCN(c2nc(NC3=NCC(c4ccco4)=C3)nc(N(C)Cc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 4-N-[(4-fluorophenyl)methyl]-2-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is FKAJDDDPXRZJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-31-9-11-33(12-10-31)24-29-22(27-21-14-18(15-26-21)20-4-3-13-34-20)28-23(30-24)32(2)16-17-5-7-19(25)8-6-17/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,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]-4-N-methyl-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]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 462.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 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]-4-N-methyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 159419958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).