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

C22H27N7O2 — CID 58073676

IUPAC[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ncnc(N2CCN(C(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H27N7O2/c1-2-19-18(5-3-17-4-6-20(23)24-15-17)21(26-16-25-19)27-7-9-28(10-8-27)22(30)29-11-13-31-14-12-29/h4,6,15-16H,2,7-14H2,1H3,(H2,23,24)
InChIKeyCWFJQOHOLZZJBS-UHFFFAOYSA-N
MW421.51 g/mol
LogP0.99
Rot. Bonds2

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

[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone (PubChem CID 58073676) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
PubChem CID58073676
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ncnc(N2CCN(C(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1
InChIInChI=1S/C22H27N7O2/c1-2-19-18(5-3-17-4-6-20(23)24-15-17)21(26-16-25-19)27-7-9-28(10-8-27)22(30)29-11-13-31-14-12-29/h4,6,15-16H,2,7-14H2,1H3,(H2,23,24)
InChIKeyCWFJQOHOLZZJBS-UHFFFAOYSA-N
XLogP0.99
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 50.99
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 [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone (CID 58073676) is [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone is CCc1ncnc(N2CCN(C(=O)N3CCOCC3)CC2)c1C#Cc1ccc(N)nc1.
What is the InChIKey of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is CWFJQOHOLZZJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-2-19-18(5-3-17-4-6-20(23)24-15-17)21(26-16-25-19)27-7-9-28(10-8-27)22(30)29-11-13-31-14-12-29/h4,6,15-16H,2,7-14H2,1H3,(H2,23,24).
What are the key properties of [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone?
[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 421.51 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58073676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).