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

C24H27FN8O — CID 158499924

IUPAC2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(NC2=NCC(c3ccco3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN8O/c1-16(17-5-7-19(25)8-6-17)27-22-29-23(31-24(30-22)33-11-9-32(2)10-12-33)28-21-14-18(15-26-21)20-4-3-13-34-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,26,27,28,29,30,31)/t16-/m0/s1
InChIKeyAOBJYBUNDJTXNQ-INIZCTEOSA-N
MW462.53 g/mol
LogP3.44
Rot. Bonds6

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

2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 158499924) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
PubChem CID158499924
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
SMILESC[C@H](Nc1nc(NC2=NCC(c3ccco3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN8O/c1-16(17-5-7-19(25)8-6-17)27-22-29-23(31-24(30-22)33-11-9-32(2)10-12-33)28-21-14-18(15-26-21)20-4-3-13-34-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,26,27,28,29,30,31)/t16-/m0/s1
InChIKeyAOBJYBUNDJTXNQ-INIZCTEOSA-N
XLogP3.44
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-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 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-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 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine (CID 158499924) is 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-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 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-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 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine is C[C@H](Nc1nc(NC2=NCC(c3ccco3)=C2)nc(N2CCN(C)CC2)n1)c1ccc(F)cc1.
What is the InChIKey of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is AOBJYBUNDJTXNQ-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-16(17-5-7-19(25)8-6-17)27-22-29-23(31-24(30-22)33-11-9-32(2)10-12-33)28-21-14-18(15-26-21)20-4-3-13-34-20/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,26,27,28,29,30,31)/t16-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine?
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-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 462.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-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 158499924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).