1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C20H23N7O2 — CID 123457888

IUPAC1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILES[H]/N=C(\c1ccc2oc(N)cc2c1)c1c(N)ncnc1NC1CCN(C(C)=O)CC1
InChIInChI=1S/C20H23N7O2/c1-11(28)27-6-4-14(5-7-27)26-20-17(19(23)24-10-25-20)18(22)12-2-3-15-13(8-12)9-16(21)29-15/h2-3,8-10,14,22H,4-7,21H2,1H3,(H3,23,24,25,26)/b22-18+
InChIKeyULBFNGRYBICUMY-RELWKKBWSA-N
MW393.45 g/mol
LogP2.23
Rot. Bonds4

About 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 123457888) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID123457888
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILES[H]/N=C(\c1ccc2oc(N)cc2c1)c1c(N)ncnc1NC1CCN(C(C)=O)CC1
InChIInChI=1S/C20H23N7O2/c1-11(28)27-6-4-14(5-7-27)26-20-17(19(23)24-10-25-20)18(22)12-2-3-15-13(8-12)9-16(21)29-15/h2-3,8-10,14,22H,4-7,21H2,1H3,(H3,23,24,25,26)/b22-18+
InChIKeyULBFNGRYBICUMY-RELWKKBWSA-N
XLogP2.23
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[[6-amino-5-(6-hydroxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 143924916
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
CID 144819373
5-(2-amino-1,3-benzoxazole-5-carboximidoyl)-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
CID 90763598
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
CID 91258608
3-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]cyclobutan-1-one
CID 90719811
1-[4-[[4-[4-amino-6-[4-(methylamino)anilino]pyrimidine-5-carboximidoyl]phenyl]methyl]piperazin-1-yl]ethanone
CID 138526185
N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-1-benzofuran-2-carboxamide;buta-1,3-diene;N-methylethanimine
CID 145275108
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
[4-[[6-amino-5-(7-hydroxy-1H-indole-2-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 137124159
1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016273

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 123457888) is 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is [H]/N=C(\c1ccc2oc(N)cc2c1)c1c(N)ncnc1NC1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is ULBFNGRYBICUMY-RELWKKBWSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-11(28)27-6-4-14(5-7-27)26-20-17(19(23)24-10-25-20)18(22)12-2-3-15-13(8-12)9-16(21)29-15/h2-3,8-10,14,22H,4-7,21H2,1H3,(H3,23,24,25,26)/b22-18+.
What are the key properties of 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 393.45 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-amino-5-(2-amino-1-benzofuran-5-carboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 123457888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).