N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine

C18H28N6O — CID 51105334

IUPACN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine
SMILESCOc1c(CNCc2cccnc2N2CCN(C)CC2)c(C)nn1C
InChIInChI=1S/C18H28N6O/c1-14-16(18(25-4)23(3)21-14)13-19-12-15-6-5-7-20-17(15)24-10-8-22(2)9-11-24/h5-7,19H,8-13H2,1-4H3
InChIKeyXTOWCRRIZOSLIZ-UHFFFAOYSA-N
MW344.46 g/mol
LogP1.17
Rot. Bonds6

About N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine (PubChem CID 51105334) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine
PubChem CID51105334
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine
SMILESCOc1c(CNCc2cccnc2N2CCN(C)CC2)c(C)nn1C
InChIInChI=1S/C18H28N6O/c1-14-16(18(25-4)23(3)21-14)13-19-12-15-6-5-7-20-17(15)24-10-8-22(2)9-11-24/h5-7,19H,8-13H2,1-4H3
InChIKeyXTOWCRRIZOSLIZ-UHFFFAOYSA-N
XLogP1.17
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine?
The IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine (CID 51105334) is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine.
What is the SMILES notation for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine?
The canonical SMILES for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine is COc1c(CNCc2cccnc2N2CCN(C)CC2)c(C)nn1C.
What is the InChIKey of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine?
The InChIKey is XTOWCRRIZOSLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O/c1-14-16(18(25-4)23(3)21-14)13-19-12-15-6-5-7-20-17(15)24-10-8-22(2)9-11-24/h5-7,19H,8-13H2,1-4H3.
What are the key properties of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine?
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine has a molecular weight of 344.46 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methanamine is sourced from PubChem (CID 51105334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).