1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol

C27H33N7O — CID 67206371

IUPAC1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol
SMILESCCC(O)C(N1CCCCCN1)N(C)c1ncnc2c1nc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C27H33N7O/c1-3-22(35)27(33-18-12-6-11-17-30-33)32(2)25-23-26(29-19-28-25)34(21-15-9-5-10-16-21)24(31-23)20-13-7-4-8-14-20/h4-5,7-10,13-16,19,22,27,30,35H,3,6,11-12,17-18H2,1-2H3
InChIKeyKBCWBZRUSYVMMN-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.01
Rot. Bonds7

About 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol

1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol (PubChem CID 67206371) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol.

Molecular Properties

Compound Name1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol
PubChem CID67206371
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol
SMILESCCC(O)C(N1CCCCCN1)N(C)c1ncnc2c1nc(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C27H33N7O/c1-3-22(35)27(33-18-12-6-11-17-30-33)32(2)25-23-26(29-19-28-25)34(21-15-9-5-10-16-21)24(31-23)20-13-7-4-8-14-20/h4-5,7-10,13-16,19,22,27,30,35H,3,6,11-12,17-18H2,1-2H3
InChIKeyKBCWBZRUSYVMMN-UHFFFAOYSA-N
XLogP4.01
TPSA82.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol?
The IUPAC name of 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol (CID 67206371) is 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol.
What is the SMILES notation for 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol?
The canonical SMILES for 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol is CCC(O)C(N1CCCCCN1)N(C)c1ncnc2c1nc(-c1ccccc1)n2-c1ccccc1.
What is the InChIKey of 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol?
The InChIKey is KBCWBZRUSYVMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-3-22(35)27(33-18-12-6-11-17-30-33)32(2)25-23-26(29-19-28-25)34(21-15-9-5-10-16-21)24(31-23)20-13-7-4-8-14-20/h4-5,7-10,13-16,19,22,27,30,35H,3,6,11-12,17-18H2,1-2H3.
What are the key properties of 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol?
1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol has a molecular weight of 471.61 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diazepan-1-yl)-1-[(8,9-diphenylpurin-6-yl)-methylamino]butan-2-ol is sourced from PubChem (CID 67206371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).