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

C19H23N7O — CID 58513117

IUPAC1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C19H23N7O/c1-3-17(27)25-8-10-26(11-9-25)18-15(13(2)23-19(21)24-18)6-4-14-5-7-16(20)22-12-14/h5,7,12H,3,8-11H2,1-2H3,(H2,20,22)(H2,21,23,24)
InChIKeyGWMYVKRHHMUTDO-UHFFFAOYSA-N
MW365.44 g/mol
LogP0.80
Rot. Bonds2

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

1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 58513117) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID58513117
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)CC1
InChIInChI=1S/C19H23N7O/c1-3-17(27)25-8-10-26(11-9-25)18-15(13(2)23-19(21)24-18)6-4-14-5-7-16(20)22-12-14/h5,7,12H,3,8-11H2,1-2H3,(H2,20,22)(H2,21,23,24)
InChIKeyGWMYVKRHHMUTDO-UHFFFAOYSA-N
XLogP0.80
TPSA114.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 50.80
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-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 58513117) is 1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2nc(N)nc(C)c2C#Cc2ccc(N)nc2)CC1.
What is the InChIKey of 1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is GWMYVKRHHMUTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-3-17(27)25-8-10-26(11-9-25)18-15(13(2)23-19(21)24-18)6-4-14-5-7-16(20)22-12-14/h5,7,12H,3,8-11H2,1-2H3,(H2,20,22)(H2,21,23,24).
What are the key properties of 1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one?
1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 365.44 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58513117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).