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

C23H28N6O2 — CID 58073735

IUPAC2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCc1ncnc(N2CCC(CC(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C23H28N6O2/c1-17-20(4-2-19-3-5-21(24)25-15-19)23(27-16-26-17)29-8-6-18(7-9-29)14-22(30)28-10-12-31-13-11-28/h3,5,15-16,18H,6-14H2,1H3,(H2,24,25)
InChIKeyAFEDBZIUBHABQS-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.63
Rot. Bonds3

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

2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone (PubChem CID 58073735) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone
PubChem CID58073735
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone
SMILESCc1ncnc(N2CCC(CC(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C23H28N6O2/c1-17-20(4-2-19-3-5-21(24)25-15-19)23(27-16-26-17)29-8-6-18(7-9-29)14-22(30)28-10-12-31-13-11-28/h3,5,15-16,18H,6-14H2,1H3,(H2,24,25)
InChIKeyAFEDBZIUBHABQS-UHFFFAOYSA-N
XLogP1.63
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.63
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-morpholin-4-ylethanone?
The IUPAC name of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone (CID 58073735) is 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone is Cc1ncnc(N2CCC(CC(=O)N3CCOCC3)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-morpholin-4-ylethanone?
The InChIKey is AFEDBZIUBHABQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-17-20(4-2-19-3-5-21(24)25-15-19)23(27-16-26-17)29-8-6-18(7-9-29)14-22(30)28-10-12-31-13-11-28/h3,5,15-16,18H,6-14H2,1H3,(H2,24,25).
What are the key properties of 2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone?
2-[1-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]piperidin-4-yl]-1-morpholin-4-ylethanone has a molecular weight of 420.52 g/mol, XLogP of 1.63, 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-morpholin-4-ylethanone is sourced from PubChem (CID 58073735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).