2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine

C94H98BCl3N22O12 — CID 158999813

About 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine

2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine (PubChem CID 158999813) has the molecular formula C94H98BCl3N22O12 and a molecular weight of 1845.13 g/mol. Its IUPAC name is 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine.

Molecular Properties

• Compound Name: 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine
• PubChem CID: 158999813
• Molecular Formula: C94H98BCl3N22O12
• Molecular Weight: 1845.13 g/mol
• Exact Mass: 1842.69
• IUPAC Name: 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine
• SMILES: CC12CC1(C)OB(c1cncc(OCc3ccccc3)c1)O2.Clc1nc(-c2cncc(OCc3ccccc3)c2)c2ncn(C3CCOCC3)c2n1.Clc1nc(Cl)c2ncn(C3CCOCC3)c2n1.Oc1cncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOCC2)c1.c1ccc(COc2cncc(-c3nc(N4CCOCC4)nc4c3ncn4C3CCOCC3)c2)cc1
• InChI: InChI=1S/C26H28N6O3.C22H20ClN5O2.C19H22N6O3.C17H18BNO3.C10H10Cl2N4O/c1-2-4-19(5-3-1)17-35-22-14-20(15-27-16-22)23-24-25(30-26(29-23)31-8-12-34-13-9-31)32(18-28-24)21-6-10-33-11-7-21;23-22-26-19(20-21(27-22)28(14-25-20)17-6-8-29-9-7-17)16-10-18(12-24-11-16)30-13-15-4-2-1-3-5-15;26-15-9-13(10-20-11-15)16-17-18(23-19(22-16)24-3-7-28-8-4-24)25(12-21-17)14-1-5-27-6-2-14;1-16-12-17(16,2)22-18(21-16)14-8-15(10-19-9-14)20-11-13-6-4-3-5-7-13;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h1-5,14-16,18,21H,6-13,17H2;1-5,10-12,14,17H,6-9,13H2;9-12,14,26H,1-8H2;3-10H,11-12H2,1-2H3;5-6H,1-4H2
• InChIKey: JREXHFGUOYOKLK-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 354.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 34
• Rotatable Bonds: 19
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.13
LogP ≤ 5	14.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine?

The IUPAC name of 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine (CID 158999813) is 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine.

What is the SMILES notation for 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine?

The canonical SMILES for 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine is CC12CC1(C)OB(c1cncc(OCc3ccccc3)c1)O2.Clc1nc(-c2cncc(OCc3ccccc3)c2)c2ncn(C3CCOCC3)c2n1.Clc1nc(Cl)c2ncn(C3CCOCC3)c2n1.Oc1cncc(-c2nc(N3CCOCC3)nc3c2ncn3C2CCOCC2)c1.c1ccc(COc2cncc(-c3nc(N4CCOCC4)nc4c3ncn4C3CCOCC3)c2)cc1.

What is the InChIKey of 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine?

The InChIKey is JREXHFGUOYOKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3.C22H20ClN5O2.C19H22N6O3.C17H18BNO3.C10H10Cl2N4O/c1-2-4-19(5-3-1)17-35-22-14-20(15-27-16-22)23-24-25(30-26(29-23)31-8-12-34-13-9-31)32(18-28-24)21-6-10-33-11-7-21;23-22-26-19(20-21(27-22)28(14-25-20)17-6-8-29-9-7-17)16-10-18(12-24-11-16)30-13-15-4-2-1-3-5-15;26-15-9-13(10-20-11-15)16-17-18(23-19(22-16)24-3-7-28-8-4-24)25(12-21-17)14-1-5-27-6-2-14;1-16-12-17(16,2)22-18(21-16)14-8-15(10-19-9-14)20-11-13-6-4-3-5-7-13;11-8-7-9(15-10(12)14-8)16(5-13-7)6-1-3-17-4-2-6/h1-5,14-16,18,21H,6-13,17H2;1-5,10-12,14,17H,6-9,13H2;9-12,14,26H,1-8H2;3-10H,11-12H2,1-2H3;5-6H,1-4H2.

What are the key properties of 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine?

2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine has a molecular weight of 1845.13 g/mol, XLogP of 14.72, 19 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purine;2,6-dichloro-9-(oxan-4-yl)purine;3-(1,5-dimethyl-2,4-dioxa-3-borabicyclo[3.1.0]hexan-3-yl)-5-phenylmethoxypyridine;5-[2-morpholin-4-yl-9-(oxan-4-yl)purin-6-yl]pyridin-3-ol;4-[9-(oxan-4-yl)-6-(5-phenylmethoxy-3-pyridinyl)purin-2-yl]morpholine is sourced from PubChem (CID 158999813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).