4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine

C25H25N7O2 — CID 165065406

IUPAC4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
SMILESC#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(NCCOC)n2)c1
InChIInChI=1S/C25H25N7O2/c1-4-18-7-5-8-19(13-18)22-14-23(29-25(28-22)26-11-12-33-2)24-16-32(31-30-24)15-20-9-6-10-21(27-20)17-34-3/h1,5-10,13-14,16H,11-12,15,17H2,2-3H3,(H,26,28,29)
InChIKeyFSUUWAVYTMPUDF-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.03
Rot. Bonds10

About 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine

4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine (PubChem CID 165065406) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
PubChem CID165065406
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
SMILESC#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(NCCOC)n2)c1
InChIInChI=1S/C25H25N7O2/c1-4-18-7-5-8-19(13-18)22-14-23(29-25(28-22)26-11-12-33-2)24-16-32(31-30-24)15-20-9-6-10-21(27-20)17-34-3/h1,5-10,13-14,16H,11-12,15,17H2,2-3H3,(H,26,28,29)
InChIKeyFSUUWAVYTMPUDF-UHFFFAOYSA-N
XLogP3.03
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine (CID 165065406) is 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(NCCOC)n2)c1.
What is the InChIKey of 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?
The InChIKey is FSUUWAVYTMPUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-4-18-7-5-8-19(13-18)22-14-23(29-25(28-22)26-11-12-33-2)24-16-32(31-30-24)15-20-9-6-10-21(27-20)17-34-3/h1,5-10,13-14,16H,11-12,15,17H2,2-3H3,(H,26,28,29).
What are the key properties of 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine?
4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine has a molecular weight of 455.52 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 165065406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).