[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium

C20H28N9O2+ — CID 143890615

About [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium

[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium (PubChem CID 143890615) has the molecular formula C20H28N9O2+ and a molecular weight of 426.51 g/mol. Its IUPAC name is [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium.

Molecular Properties

• Compound Name: [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium
• PubChem CID: 143890615
• Molecular Formula: C20H28N9O2+
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.24
• IUPAC Name: [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium
• SMILES: [H]/N=C/C=N\[NH2+]c1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc(OC)c1
• InChI: InChI=1S/C20H27N9O2/c1-31-14-9-12(8-13(10-14)29-25-7-6-21)26-19-15(18(23)30)11-24-20(28-19)27-17-5-3-2-4-16(17)22/h6-11,16-17,21,29H,2-5,22H2,1H3,(H2,23,30)(H2,24,26,27,28)/p+1/b21-6+,25-7-/t16-,17+/m0/s1
• InChIKey: HTPTVHVWPZGQOK-ZKPXPFHNSA-O
• XLogP: 0.84
• TPSA: 181.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium?

The IUPAC name of [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium (CID 143890615) is [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium.

What is the SMILES notation for [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium?

The canonical SMILES for [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium is [H]/N=C/C=N\[NH2+]c1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc(OC)c1.

What is the InChIKey of [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium?

The InChIKey is HTPTVHVWPZGQOK-ZKPXPFHNSA-O. The full InChI is InChI=1S/C20H27N9O2/c1-31-14-9-12(8-13(10-14)29-25-7-6-21)26-19-15(18(23)30)11-24-20(28-19)27-17-5-3-2-4-16(17)22/h6-11,16-17,21,29H,2-5,22H2,1H3,(H2,23,30)(H2,24,26,27,28)/p+1/b21-6+,25-7-/t16-,17+/m0/s1.

What are the key properties of [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium?

[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium has a molecular weight of 426.51 g/mol, XLogP of 0.84, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium is sourced from PubChem (CID 143890615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).