4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

C22H21N7O — CID 59548453

IUPAC4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C22H21N7O/c1-14-26-21(29-22(23)27-14)18-11-16(10-15-6-4-3-5-7-15)12-25-20(18)28-17-8-9-19(30-2)24-13-17/h3-9,11-13H,10H2,1-2H3,(H,25,28)(H2,23,26,27,29)
InChIKeyCGJYZCCLUUIRAJ-UHFFFAOYSA-N
MW399.46 g/mol
LogP3.56
Rot. Bonds6

About 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548453) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548453
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C22H21N7O/c1-14-26-21(29-22(23)27-14)18-11-16(10-15-6-4-3-5-7-15)12-25-20(18)28-17-8-9-19(30-2)24-13-17/h3-9,11-13H,10H2,1-2H3,(H,25,28)(H2,23,26,27,29)
InChIKeyCGJYZCCLUUIRAJ-UHFFFAOYSA-N
XLogP3.56
TPSA111.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548453) is 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(Nc2ncc(Cc3ccccc3)cc2-c2nc(C)nc(N)n2)cn1.
What is the InChIKey of 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is CGJYZCCLUUIRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c1-14-26-21(29-22(23)27-14)18-11-16(10-15-6-4-3-5-7-15)12-25-20(18)28-17-8-9-19(30-2)24-13-17/h3-9,11-13H,10H2,1-2H3,(H,25,28)(H2,23,26,27,29).
What are the key properties of 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 399.46 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-2-[(6-methoxy-3-pyridinyl)amino]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).