1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea

C26H35N7O3 — CID 163709624

About 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea

1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea (PubChem CID 163709624) has the molecular formula C26H35N7O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea
• PubChem CID: 163709624
• Molecular Formula: C26H35N7O3
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.28
• IUPAC Name: 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(-c2nc(N3CCCCC[C@@H]3C)c3nc(C4(O)COC4)n(CC)c3n2)cc1
• InChI: InChI=1S/C26H35N7O3/c1-4-27-25(34)28-19-12-10-18(11-13-19)21-30-22-20(23(31-21)33-14-8-6-7-9-17(33)3)29-24(32(22)5-2)26(35)15-36-16-26/h10-13,17,35H,4-9,14-16H2,1-3H3,(H2,27,28,34)/t17-/m0/s1
• InChIKey: KIBAUDMAOUIMIZ-KRWDZBQOSA-N
• XLogP: 3.64
• TPSA: 117.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea?

The IUPAC name of 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea (CID 163709624) is 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCCCC[C@@H]3C)c3nc(C4(O)COC4)n(CC)c3n2)cc1.

What is the InChIKey of 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea?

The InChIKey is KIBAUDMAOUIMIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H35N7O3/c1-4-27-25(34)28-19-12-10-18(11-13-19)21-30-22-20(23(31-21)33-14-8-6-7-9-17(33)3)29-24(32(22)5-2)26(35)15-36-16-26/h10-13,17,35H,4-9,14-16H2,1-3H3,(H2,27,28,34)/t17-/m0/s1.

What are the key properties of 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea?

1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea has a molecular weight of 493.61 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-[9-ethyl-8-(3-hydroxyoxetan-3-yl)-6-[(2S)-2-methylazepan-1-yl]purin-2-yl]phenyl]urea is sourced from PubChem (CID 163709624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).