[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

C26H28N6O2 — CID 53353856

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C26H28N6O2/c1-4-22-20(8-5-18-6-10-24(27)28-16-18)25(30-17-29-22)19-7-9-21(23(15-19)34-3)26(33)32-13-11-31(2)12-14-32/h6-7,9-10,15-17H,4,11-14H2,1-3H3,(H2,27,28)
InChIKeyGBOUQEZUBKMLLZ-UHFFFAOYSA-N
MW456.55 g/mol
LogP2.48
Rot. Bonds4

About [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 53353856) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID53353856
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C26H28N6O2/c1-4-22-20(8-5-18-6-10-24(27)28-16-18)25(30-17-29-22)19-7-9-21(23(15-19)34-3)26(33)32-13-11-31(2)12-14-32/h6-7,9-10,15-17H,4,11-14H2,1-3H3,(H2,27,28)
InChIKeyGBOUQEZUBKMLLZ-UHFFFAOYSA-N
XLogP2.48
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[6-(3-methoxyphenyl)pyrimidin-4-yl]piperidin-4-yl]-N-methyl-7-oxo-6-prop-2-enyl-1H-pyrrolo[2,3-c]pyridine-4-carboxamide
CID 135394452
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-(2-pyridinylmethyl)-
CID 44520951
4-Pyrimidinecarboxamide,2-amino-6-(3-methoxyphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520964
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
[4-[6-Amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 53311068
Pyrimidine-4-carboxamide, 73
CID 44520950
Pyrimidine-4-carboxamide, 81
CID 44520954
Pyrimidine-4-carboxamide, 74
CID 44520963

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone (CID 53353856) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GBOUQEZUBKMLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-4-22-20(8-5-18-6-10-24(27)28-16-18)25(30-17-29-22)19-7-9-21(23(15-19)34-3)26(33)32-13-11-31(2)12-14-32/h6-7,9-10,15-17H,4,11-14H2,1-3H3,(H2,27,28).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 456.55 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 53353856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).