2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine

C22H30N8O — CID 156570616

IUPAC2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine
SMILES[H]/N=C(/c1c(NCc2ncn(C)n2)cc(-c2cccnc2OCCC)nc1NC)C(C)C
InChIInChI=1S/C22H30N8O/c1-6-10-31-22-15(8-7-9-25-22)16-11-17(26-12-18-27-13-30(5)29-18)19(20(23)14(2)3)21(24-4)28-16/h7-9,11,13-14,23H,6,10,12H2,1-5H3,(H2,24,26,28)/b23-20+
InChIKeyPWJQMLSWDHTZLX-BSYVCWPDSA-N
MW422.54 g/mol
LogP3.74
Rot. Bonds10

About 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine

2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine (PubChem CID 156570616) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine
PubChem CID156570616
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine
SMILES[H]/N=C(/c1c(NCc2ncn(C)n2)cc(-c2cccnc2OCCC)nc1NC)C(C)C
InChIInChI=1S/C22H30N8O/c1-6-10-31-22-15(8-7-9-25-22)16-11-17(26-12-18-27-13-30(5)29-18)19(20(23)14(2)3)21(24-4)28-16/h7-9,11,13-14,23H,6,10,12H2,1-5H3,(H2,24,26,28)/b23-20+
InChIKeyPWJQMLSWDHTZLX-BSYVCWPDSA-N
XLogP3.74
TPSA113.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine (CID 156570616) is 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine is [H]/N=C(/c1c(NCc2ncn(C)n2)cc(-c2cccnc2OCCC)nc1NC)C(C)C.
What is the InChIKey of 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine?
The InChIKey is PWJQMLSWDHTZLX-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H30N8O/c1-6-10-31-22-15(8-7-9-25-22)16-11-17(26-12-18-27-13-30(5)29-18)19(20(23)14(2)3)21(24-4)28-16/h7-9,11,13-14,23H,6,10,12H2,1-5H3,(H2,24,26,28)/b23-20+.
What are the key properties of 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine?
2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine has a molecular weight of 422.54 g/mol, XLogP of 3.74, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-3-(2-methylpropanimidoyl)-4-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-6-(2-propoxy-3-pyridinyl)pyridine-2,4-diamine is sourced from PubChem (CID 156570616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).