amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol

C20H29N9O2 — CID 143890381

About amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol

amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol (PubChem CID 143890381) has the molecular formula C20H29N9O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol.

Molecular Properties

• Compound Name: amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol
• PubChem CID: 143890381
• Molecular Formula: C20H29N9O2
• Molecular Weight: 427.51 g/mol
• Exact Mass: 427.24
• IUPAC Name: amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol
• SMILES: [H]/N=C\C=N/Nc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)O)ccc1OC
• InChI: InChI=1S/C20H29N9O2/c1-31-17-7-6-12(10-16(17)29-25-9-8-21)26-19-13(18(23)30)11-24-20(28-19)27-15-5-3-2-4-14(15)22/h6-11,14-15,18,21,29-30H,2-5,22-23H2,1H3,(H2,24,26,27,28)/b21-8-,25-9-/t14-,15+,18?/m0/s1
• InChIKey: LGIBMVRHQLCQME-VSSPSOCPSA-N
• XLogP: 1.91
• TPSA: 179.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	427.51
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol?

The IUPAC name of amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol (CID 143890381) is amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol.

What is the SMILES notation for amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol?

The canonical SMILES for amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol is [H]/N=C\C=N/Nc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)O)ccc1OC.

What is the InChIKey of amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol?

The InChIKey is LGIBMVRHQLCQME-VSSPSOCPSA-N. The full InChI is InChI=1S/C20H29N9O2/c1-31-17-7-6-12(10-16(17)29-25-9-8-21)26-19-13(18(23)30)11-24-20(28-19)27-15-5-3-2-4-14(15)22/h6-11,14-15,18,21,29-30H,2-5,22-23H2,1H3,(H2,24,26,27,28)/b21-8-,25-9-/t14-,15+,18?/m0/s1.

What are the key properties of amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol?

amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol has a molecular weight of 427.51 g/mol, XLogP of 1.91, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol is sourced from PubChem (CID 143890381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).