(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine

C₅₀H₆₉Cl₂N₁₇O₄ — CID 159820551

About (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine

(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine (PubChem CID 159820551) has the molecular formula C₅₀H₆₉Cl₂N₁₇O₄ and a molecular weight of 1043.12 g/mol. Its IUPAC name is (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine.

Molecular Properties

• Compound Name: (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
• PubChem CID: 159820551
• Molecular Formula: C₅₀H₆₉Cl₂N₁₇O₄
• Molecular Weight: 1043.12 g/mol
• Exact Mass: 1041.51
• IUPAC Name: (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
• SMILES: CCCCc1nc2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2n1C.CCCCc1nc2nc(Cl)nc(N3CCOC[C@@H]3C)c2n1C.C[C@H]1COCCN1c1nc(Cl)nc2ncn(C)c12
• InChI: InChI=1S/C24H33N7O2.C15H22ClN5O.C11H14ClN5O/c1-5-7-8-19-27-22-20(30(19)4)23(31-13-14-33-15-16(31)3)29-21(28-22)17-9-11-18(12-10-17)26-24(32)25-6-2;1-4-5-6-11-17-13-12(20(11)3)14(19-15(16)18-13)21-7-8-22-9-10(21)2;1-7-5-18-4-3-17(7)10-8-9(13-6-16(8)2)14-11(12)15-10/h9-12,16H,5-8,13-15H2,1-4H3,(H2,25,26,32);10H,4-9H2,1-3H3;6-7H,3-5H2,1-2H3/t16-;10-;7-/m000/s1
• InChIKey: NMEHOPROCWVBFB-WQUOOGFKSA-N
• XLogP: 7.57
• TPSA: 209.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.12
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine?

The IUPAC name of (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine (CID 159820551) is (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine.

What is the SMILES notation for (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine?

The canonical SMILES for (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine is CCCCc1nc2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2n1C.CCCCc1nc2nc(Cl)nc(N3CCOC[C@@H]3C)c2n1C.C[C@H]1COCCN1c1nc(Cl)nc2ncn(C)c12.

What is the InChIKey of (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine?

The InChIKey is NMEHOPROCWVBFB-WQUOOGFKSA-N. The full InChI is InChI=1S/C24H33N7O2.C15H22ClN5O.C11H14ClN5O/c1-5-7-8-19-27-22-20(30(19)4)23(31-13-14-33-15-16(31)3)29-21(28-22)17-9-11-18(12-10-17)26-24(32)25-6-2;1-4-5-6-11-17-13-12(20(11)3)14(19-15(16)18-13)21-7-8-22-9-10(21)2;1-7-5-18-4-3-17(7)10-8-9(13-6-16(8)2)14-11(12)15-10/h9-12,16H,5-8,13-15H2,1-4H3,(H2,25,26,32);10H,4-9H2,1-3H3;6-7H,3-5H2,1-2H3/t16-;10-;7-/m000/s1.

What are the key properties of (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine?

(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine has a molecular weight of 1043.12 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine is sourced from PubChem (CID 159820551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159820551 — identifiers, structure, computed properties (public domain)

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