1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol

C20H26N6O — CID 53341525

IUPAC1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H26N6O/c1-15-17(6-4-16-5-7-18(21)22-12-16)19(24-14-23-15)26-10-8-25(9-11-26)13-20(2,3)27/h5,7,12,14,27H,8-11,13H2,1-3H3,(H2,21,22)
InChIKeyFLTHVQIOAQSGDK-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.05
Rot. Bonds3

About 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol

1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 53341525) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID53341525
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C20H26N6O/c1-15-17(6-4-16-5-7-18(21)22-12-16)19(24-14-23-15)26-10-8-25(9-11-26)13-20(2,3)27/h5,7,12,14,27H,8-11,13H2,1-3H3,(H2,21,22)
InChIKeyFLTHVQIOAQSGDK-UHFFFAOYSA-N
XLogP1.05
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol (CID 53341525) is 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol is Cc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is FLTHVQIOAQSGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-15-17(6-4-16-5-7-18(21)22-12-16)19(24-14-23-15)26-10-8-25(9-11-26)13-20(2,3)27/h5,7,12,14,27H,8-11,13H2,1-3H3,(H2,21,22).
What are the key properties of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 366.47 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 53341525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).