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

C28H27N7O3 — CID 165047487

IUPACN-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide
SMILESC#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(NC(=O)C3CCCCO3)n2)c1
InChIInChI=1S/C28H27N7O3/c1-3-19-8-6-9-20(14-19)23-15-24(31-28(30-23)32-27(36)26-12-4-5-13-38-26)25-17-35(34-33-25)16-21-10-7-11-22(29-21)18-37-2/h1,6-11,14-15,17,26H,4-5,12-13,16,18H2,2H3,(H,30,31,32,36)
InChIKeyCNBJHVBTQIPYJA-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.48
Rot. Bonds8

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

N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide (PubChem CID 165047487) has the molecular formula C28H27N7O3 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide
PubChem CID165047487
Molecular FormulaC28H27N7O3
Molecular Weight509.57 g/mol
Exact Mass509.22
IUPAC NameN-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide
SMILESC#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(NC(=O)C3CCCCO3)n2)c1
InChIInChI=1S/C28H27N7O3/c1-3-19-8-6-9-20(14-19)23-15-24(31-28(30-23)32-27(36)26-12-4-5-13-38-26)25-17-35(34-33-25)16-21-10-7-11-22(29-21)18-37-2/h1,6-11,14-15,17,26H,4-5,12-13,16,18H2,2H3,(H,30,31,32,36)
InChIKeyCNBJHVBTQIPYJA-UHFFFAOYSA-N
XLogP3.48
TPSA116.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethynylphenyl)-N-[(1R,2R)-2-methoxycyclopentyl]-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 165040893
4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 165065406
3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 163952174
N-[4-(3-cyanophenyl)-6-[1-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-methoxyacetamide
CID 135256117
N-[4-(3-ethynylphenyl)-6-[1-[[6-(1-hydroxycyclobutyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]-2-phenoxyacetamide
CID 164947956
2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate
CID 135277840
4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine
CID 164986448
4-(3-ethynylphenyl)-N-[(1R)-2-methoxy-1-phenylethyl]-6-[1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
CID 165102541
2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid
CID 164986447
methyl 1-[6-[[4-[6-(3-cyanophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
CID 175499663
3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135260610
3-[6-amino-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]benzonitrile
CID 135256029

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide?
The IUPAC name of N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide (CID 165047487) is N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide.
What is the SMILES notation for N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide?
The canonical SMILES for N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide is C#Cc1cccc(-c2cc(-c3cn(Cc4cccc(COC)n4)nn3)nc(NC(=O)C3CCCCO3)n2)c1.
What is the InChIKey of N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide?
The InChIKey is CNBJHVBTQIPYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3/c1-3-19-8-6-9-20(14-19)23-15-24(31-28(30-23)32-27(36)26-12-4-5-13-38-26)25-17-35(34-33-25)16-21-10-7-11-22(29-21)18-37-2/h1,6-11,14-15,17,26H,4-5,12-13,16,18H2,2H3,(H,30,31,32,36).
What are the key properties of N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide?
N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethynylphenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]oxane-2-carboxamide is sourced from PubChem (CID 165047487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).