N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C22H27N7 — CID 70815563

IUPACN-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2ncccc2Cc2ccccc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H27N7/c1-3-19-24-21(27-22(25-19)29-14-12-28(2)13-15-29)26-20-18(10-7-11-23-20)16-17-8-5-4-6-9-17/h4-11H,3,12-16H2,1-2H3,(H,23,24,25,26,27)
InChIKeyDOKOODCUBYBQAR-UHFFFAOYSA-N
MW389.51 g/mol
LogP2.92
Rot. Bonds6

About N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 70815563) has the molecular formula C22H27N7 and a molecular weight of 389.51 g/mol. Its IUPAC name is N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID70815563
Molecular FormulaC22H27N7
Molecular Weight389.51 g/mol
Exact Mass389.23
IUPAC NameN-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCCc1nc(Nc2ncccc2Cc2ccccc2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C22H27N7/c1-3-19-24-21(27-22(25-19)29-14-12-28(2)13-15-29)26-20-18(10-7-11-23-20)16-17-8-5-4-6-9-17/h4-11H,3,12-16H2,1-2H3,(H,23,24,25,26,27)
InChIKeyDOKOODCUBYBQAR-UHFFFAOYSA-N
XLogP2.92
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 70815563) is N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CCc1nc(Nc2ncccc2Cc2ccccc2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is DOKOODCUBYBQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7/c1-3-19-24-21(27-22(25-19)29-14-12-28(2)13-15-29)26-20-18(10-7-11-23-20)16-17-8-5-4-6-9-17/h4-11H,3,12-16H2,1-2H3,(H,23,24,25,26,27).
What are the key properties of N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 389.51 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 70815563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).