2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

C24H31N7O — CID 58073743

IUPAC2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ncnc(N2CCC(CC(=O)N3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H31N7O/c1-18-21(5-3-20-4-6-22(25)26-16-20)24(28-17-27-18)31-9-7-19(8-10-31)15-23(32)30-13-11-29(2)12-14-30/h4,6,16-17,19H,7-15H2,1-2H3,(H2,25,26)
InChIKeyJDDAOGTYQHZQNT-UHFFFAOYSA-N
MW433.56 g/mol
LogP1.54
Rot. Bonds3

About 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 58073743) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID58073743
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ncnc(N2CCC(CC(=O)N3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C24H31N7O/c1-18-21(5-3-20-4-6-22(25)26-16-20)24(28-17-27-18)31-9-7-19(8-10-31)15-23(32)30-13-11-29(2)12-14-30/h4,6,16-17,19H,7-15H2,1-2H3,(H2,25,26)
InChIKeyJDDAOGTYQHZQNT-UHFFFAOYSA-N
XLogP1.54
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 51.54
H-Bond Donors ≤ 51
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 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 58073743) is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1ncnc(N2CCC(CC(=O)N3CCN(C)CC3)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JDDAOGTYQHZQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-18-21(5-3-20-4-6-22(25)26-16-20)24(28-17-27-18)31-9-7-19(8-10-31)15-23(32)30-13-11-29(2)12-14-30/h4,6,16-17,19H,7-15H2,1-2H3,(H2,25,26).
What are the key properties of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 433.56 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 58073743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).