[(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol

C23H31N5O3 — CID 70919547

About [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol

[(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol (PubChem CID 70919547) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
• PubChem CID: 70919547
• Molecular Formula: C23H31N5O3
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.24
• IUPAC Name: [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol
• SMILES: CCOCCNc1nc(C)c(-c2nc3ccccc3o2)c(N[C@@H]2C[C@H](CO)C[C@H]2C)n1
• InChI: InChI=1S/C23H31N5O3/c1-4-30-10-9-24-23-25-15(3)20(22-27-17-7-5-6-8-19(17)31-22)21(28-23)26-18-12-16(13-29)11-14(18)2/h5-8,14,16,18,29H,4,9-13H2,1-3H3,(H2,24,25,26,28)/t14-,16-,18-/m1/s1
• InChIKey: XGUSOUHGWCEEHA-QGPMSJSTSA-N
• XLogP: 3.86
• TPSA: 105.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?

The IUPAC name of [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol (CID 70919547) is [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol.

What is the SMILES notation for [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?

The canonical SMILES for [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol is CCOCCNc1nc(C)c(-c2nc3ccccc3o2)c(N[C@@H]2C[C@H](CO)C[C@H]2C)n1.

What is the InChIKey of [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?

The InChIKey is XGUSOUHGWCEEHA-QGPMSJSTSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-4-30-10-9-24-23-25-15(3)20(22-27-17-7-5-6-8-19(17)31-22)21(28-23)26-18-12-16(13-29)11-14(18)2/h5-8,14,16,18,29H,4,9-13H2,1-3H3,(H2,24,25,26,28)/t14-,16-,18-/m1/s1.

What are the key properties of [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol?

[(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol has a molecular weight of 425.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4R)-3-[[5-(1,3-benzoxazol-2-yl)-2-(2-ethoxyethylamino)-6-methylpyrimidin-4-yl]amino]-4-methylcyclopentyl]methanol is sourced from PubChem (CID 70919547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).