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

C21H28N6O — CID 53341564

IUPAC1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCCc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H28N6O/c1-4-18-17(7-5-16-6-8-19(22)23-13-16)20(25-15-24-18)27-11-9-26(10-12-27)14-21(2,3)28/h6,8,13,15,28H,4,9-12,14H2,1-3H3,(H2,22,23)
InChIKeyGCIWITYQCBTOAB-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.31
Rot. Bonds4

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

1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol (PubChem CID 53341564) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
PubChem CID53341564
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
SMILESCCc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C21H28N6O/c1-4-18-17(7-5-16-6-8-19(22)23-13-16)20(25-15-24-18)27-11-9-26(10-12-27)14-21(2,3)28/h6,8,13,15,28H,4,9-12,14H2,1-3H3,(H2,22,23)
InChIKeyGCIWITYQCBTOAB-UHFFFAOYSA-N
XLogP1.31
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol (CID 53341564) is 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-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-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol is CCc1ncnc(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-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
The InChIKey is GCIWITYQCBTOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-4-18-17(7-5-16-6-8-19(22)23-13-16)20(25-15-24-18)27-11-9-26(10-12-27)14-21(2,3)28/h6,8,13,15,28H,4,9-12,14H2,1-3H3,(H2,22,23).
What are the key properties of 1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol?
1-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol has a molecular weight of 380.50 g/mol, XLogP of 1.31, 4 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-ethylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 53341564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).