1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol

C20H28N8O — CID 176553182

IUPAC1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol
SMILES[H]/N=C/c1c(NCC(C)(C)O)cccc1Nc1nc(N)c(/C(C)=N/[H])c(NC2CC2)n1
InChIInChI=1S/C20H28N8O/c1-11(22)16-17(23)27-19(28-18(16)25-12-7-8-12)26-15-6-4-5-14(13(15)9-21)24-10-20(2,3)29/h4-6,9,12,21-22,24,29H,7-8,10H2,1-3H3,(H4,23,25,26,27,28)/b21-9+,22-11+
InChIKeyHKVLYCSNJYYOML-VLURGLOZSA-N
MW396.50 g/mol
LogP2.94
Rot. Bonds9

About 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol

1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol (PubChem CID 176553182) has the molecular formula C20H28N8O and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol
PubChem CID176553182
Molecular FormulaC20H28N8O
Molecular Weight396.50 g/mol
Exact Mass396.24
IUPAC Name1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol
SMILES[H]/N=C/c1c(NCC(C)(C)O)cccc1Nc1nc(N)c(/C(C)=N/[H])c(NC2CC2)n1
InChIInChI=1S/C20H28N8O/c1-11(22)16-17(23)27-19(28-18(16)25-12-7-8-12)26-15-6-4-5-14(13(15)9-21)24-10-20(2,3)29/h4-6,9,12,21-22,24,29H,7-8,10H2,1-3H3,(H4,23,25,26,27,28)/b21-9+,22-11+
InChIKeyHKVLYCSNJYYOML-VLURGLOZSA-N
XLogP2.94
TPSA155.82 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 52.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol (CID 176553182) is 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol is [H]/N=C/c1c(NCC(C)(C)O)cccc1Nc1nc(N)c(/C(C)=N/[H])c(NC2CC2)n1.
What is the InChIKey of 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol?
The InChIKey is HKVLYCSNJYYOML-VLURGLOZSA-N. The full InChI is InChI=1S/C20H28N8O/c1-11(22)16-17(23)27-19(28-18(16)25-12-7-8-12)26-15-6-4-5-14(13(15)9-21)24-10-20(2,3)29/h4-6,9,12,21-22,24,29H,7-8,10H2,1-3H3,(H4,23,25,26,27,28)/b21-9+,22-11+.
What are the key properties of 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol?
1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol has a molecular weight of 396.50 g/mol, XLogP of 2.94, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-amino-6-(cyclopropylamino)-5-ethanimidoylpyrimidin-2-yl]amino]-2-methanimidoylanilino]-2-methylpropan-2-ol is sourced from PubChem (CID 176553182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).