4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one

C66H78BClN10O10 — CID 167557796

About 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one

4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one (PubChem CID 167557796) has the molecular formula C66H78BClN10O10 and a molecular weight of 1217.67 g/mol. Its IUPAC name is 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
• PubChem CID: 167557796
• Molecular Formula: C66H78BClN10O10
• Molecular Weight: 1217.67 g/mol
• Exact Mass: 1216.57
• IUPAC Name: 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one
• SMILES: CC1(C)OB(c2ccc(CC(=O)Cc3ccc(CO)cc3)cc2)OC1(C)C.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1
• InChI: InChI=1S/C30H33N5O4.C22H27BO4.C14H18ClN5O2/c36-19-23-6-4-21(5-7-23)17-25(37)18-22-8-10-24(11-9-22)28-32-29-27(30(33-28)34-12-15-38-16-13-34)35(20-31-29)26-3-1-2-14-39-26;1-21(2)22(3,4)27-23(26-21)19-11-9-17(10-12-19)14-20(25)13-16-5-7-18(15-24)8-6-16;15-14-17-12-11(13(18-14)19-4-7-21-8-5-19)20(9-16-12)10-3-1-2-6-22-10/h4-11,20,26,36H,1-3,12-19H2;5-12,24H,13-15H2,1-4H3;9-10H,1-8H2
• InChIKey: DFXLVOSYPNDFLF-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 223.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.67
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?

The IUPAC name of 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one (CID 167557796) is 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one.

What is the SMILES notation for 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?

The canonical SMILES for 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one is CC1(C)OB(c2ccc(CC(=O)Cc3ccc(CO)cc3)cc2)OC1(C)C.Clc1nc(N2CCOCC2)c2c(ncn2C2CCCCO2)n1.O=C(Cc1ccc(CO)cc1)Cc1ccc(-c2nc(N3CCOCC3)c3c(ncn3C3CCCCO3)n2)cc1.

What is the InChIKey of 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?

The InChIKey is DFXLVOSYPNDFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4.C22H27BO4.C14H18ClN5O2/c36-19-23-6-4-21(5-7-23)17-25(37)18-22-8-10-24(11-9-22)28-32-29-27(30(33-28)34-12-15-38-16-13-34)35(20-31-29)26-3-1-2-14-39-26;1-21(2)22(3,4)27-23(26-21)19-11-9-17(10-12-19)14-20(25)13-16-5-7-18(15-24)8-6-16;15-14-17-12-11(13(18-14)19-4-7-21-8-5-19)20(9-16-12)10-3-1-2-6-22-10/h4-11,20,26,36H,1-3,12-19H2;5-12,24H,13-15H2,1-4H3;9-10H,1-8H2.

What are the key properties of 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one?

4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one has a molecular weight of 1217.67 g/mol, XLogP of 8.72, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-7-(oxan-2-yl)purin-6-yl]morpholine;1-[4-(hydroxymethyl)phenyl]-3-[4-[6-morpholin-4-yl-7-(oxan-2-yl)purin-2-yl]phenyl]propan-2-one;1-[4-(hydroxymethyl)phenyl]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-one is sourced from PubChem (CID 167557796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).