2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine

C27H35FN6O3 — CID 68782188

IUPAC2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1cc(CN2CCC(Nc3nc(NC)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C27H35FN6O3/c1-5-36-22-15-18(16-23(37-6-2)24(22)19-7-9-20(28)10-8-19)17-34-13-11-21(12-14-34)30-26-31-25(29-3)32-27(33-26)35-4/h7-10,15-16,21H,5-6,11-14,17H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyBDAFZCGACRLPSR-UHFFFAOYSA-N
MW510.61 g/mol
LogP4.60
Rot. Bonds11

About 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 68782188) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID68782188
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCCOc1cc(CN2CCC(Nc3nc(NC)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C27H35FN6O3/c1-5-36-22-15-18(16-23(37-6-2)24(22)19-7-9-20(28)10-8-19)17-34-13-11-21(12-14-34)30-26-31-25(29-3)32-27(33-26)35-4/h7-10,15-16,21H,5-6,11-14,17H2,1-4H3,(H2,29,30,31,32,33)
InChIKeyBDAFZCGACRLPSR-UHFFFAOYSA-N
XLogP4.60
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 68782188) is 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is CCOc1cc(CN2CCC(Nc3nc(NC)nc(OC)n3)CC2)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is BDAFZCGACRLPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-5-36-22-15-18(16-23(37-6-2)24(22)19-7-9-20(28)10-8-19)17-34-13-11-21(12-14-34)30-26-31-25(29-3)32-27(33-26)35-4/h7-10,15-16,21H,5-6,11-14,17H2,1-4H3,(H2,29,30,31,32,33).
What are the key properties of 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 510.61 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 68782188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).