3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane

C36H44BN7O6 — CID 158384310

IUPAC3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane
SMILESC.CC(C)n1cnc2c(NCc3ccc(-c4cccc(C(=O)O)c4)cc3)nc(NC3CCC(N)CC3)nc21.O=C(O)c1cccc(B(O)O)c1
InChIInChI=1S/C28H33N7O2.C7H7BO4.CH4/c1-17(2)35-16-31-24-25(33-28(34-26(24)35)32-23-12-10-22(29)11-13-23)30-15-18-6-8-19(9-7-18)20-4-3-5-21(14-20)27(36)37;9-7(10)5-2-1-3-6(4-5)8(11)12;/h3-9,14,16-17,22-23H,10-13,15,29H2,1-2H3,(H,36,37)(H2,30,32,33,34);1-4,11-12H,(H,9,10);1H4
InChIKeyGWELZQKRHXVSGR-UHFFFAOYSA-N
MW681.60 g/mol
LogP4.77
Rot. Bonds10

About 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane

3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane (PubChem CID 158384310) has the molecular formula C36H44BN7O6 and a molecular weight of 681.60 g/mol. Its IUPAC name is 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane.

Molecular Properties

Compound Name3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane
PubChem CID158384310
Molecular FormulaC36H44BN7O6
Molecular Weight681.60 g/mol
Exact Mass681.34
IUPAC Name3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane
SMILESC.CC(C)n1cnc2c(NCc3ccc(-c4cccc(C(=O)O)c4)cc3)nc(NC3CCC(N)CC3)nc21.O=C(O)c1cccc(B(O)O)c1
InChIInChI=1S/C28H33N7O2.C7H7BO4.CH4/c1-17(2)35-16-31-24-25(33-28(34-26(24)35)32-23-12-10-22(29)11-13-23)30-15-18-6-8-19(9-7-18)20-4-3-5-21(14-20)27(36)37;9-7(10)5-2-1-3-6(4-5)8(11)12;/h3-9,14,16-17,22-23H,10-13,15,29H2,1-2H3,(H,36,37)(H2,30,32,33,34);1-4,11-12H,(H,9,10);1H4
InChIKeyGWELZQKRHXVSGR-UHFFFAOYSA-N
XLogP4.77
TPSA208.74 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.60
LogP ≤ 54.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane?
The IUPAC name of 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane (CID 158384310) is 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane.
What is the SMILES notation for 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane?
The canonical SMILES for 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane is C.CC(C)n1cnc2c(NCc3ccc(-c4cccc(C(=O)O)c4)cc3)nc(NC3CCC(N)CC3)nc21.O=C(O)c1cccc(B(O)O)c1.
What is the InChIKey of 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane?
The InChIKey is GWELZQKRHXVSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2.C7H7BO4.CH4/c1-17(2)35-16-31-24-25(33-28(34-26(24)35)32-23-12-10-22(29)11-13-23)30-15-18-6-8-19(9-7-18)20-4-3-5-21(14-20)27(36)37;9-7(10)5-2-1-3-6(4-5)8(11)12;/h3-9,14,16-17,22-23H,10-13,15,29H2,1-2H3,(H,36,37)(H2,30,32,33,34);1-4,11-12H,(H,9,10);1H4.
What are the key properties of 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane?
3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane has a molecular weight of 681.60 g/mol, XLogP of 4.77, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]benzoic acid;3-boronobenzoic acid;methane is sourced from PubChem (CID 158384310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).