2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine

C25H28N8O — CID 167515361

IUPAC2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1cc(Nc2cccc(-n3cnnc3)c2)ccn1
InChIInChI=1S/C25H28N8O/c1-31-10-12-32(13-11-31)22-6-7-23(24(16-22)34-2)30-25-15-20(8-9-26-25)29-19-4-3-5-21(14-19)33-17-27-28-18-33/h3-9,14-18H,10-13H2,1-2H3,(H2,26,29,30)
InChIKeyDGNMANAZYHZVFM-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.91
Rot. Bonds7

About 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine

2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine (PubChem CID 167515361) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine
PubChem CID167515361
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1cc(Nc2cccc(-n3cnnc3)c2)ccn1
InChIInChI=1S/C25H28N8O/c1-31-10-12-32(13-11-31)22-6-7-23(24(16-22)34-2)30-25-15-20(8-9-26-25)29-19-4-3-5-21(14-19)33-17-27-28-18-33/h3-9,14-18H,10-13H2,1-2H3,(H2,26,29,30)
InChIKeyDGNMANAZYHZVFM-UHFFFAOYSA-N
XLogP3.91
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine (CID 167515361) is 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine is COc1cc(N2CCN(C)CC2)ccc1Nc1cc(Nc2cccc(-n3cnnc3)c2)ccn1.
What is the InChIKey of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine?
The InChIKey is DGNMANAZYHZVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-31-10-12-32(13-11-31)22-6-7-23(24(16-22)34-2)30-25-15-20(8-9-26-25)29-19-4-3-5-21(14-19)33-17-27-28-18-33/h3-9,14-18H,10-13H2,1-2H3,(H2,26,29,30).
What are the key properties of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine?
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine has a molecular weight of 456.55 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(1,2,4-triazol-4-yl)phenyl]pyridine-2,4-diamine is sourced from PubChem (CID 167515361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).