2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C23H36N6O — CID 140906916

IUPAC2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H36N6O/c1-4-18(11-30)26-22-27-20(19-21(28-22)29(13-25-19)14(2)3)24-12-23-8-15-5-16(9-23)7-17(6-15)10-23/h13-18,30H,4-12H2,1-3H3,(H2,24,26,27,28)
InChIKeyBPXCBBPMEDYLEH-UHFFFAOYSA-N
MW412.58 g/mol
LogP4.22
Rot. Bonds8

About 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 140906916) has the molecular formula C23H36N6O and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID140906916
Molecular FormulaC23H36N6O
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Name2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)c2ncn(C(C)C)c2n1
InChIInChI=1S/C23H36N6O/c1-4-18(11-30)26-22-27-20(19-21(28-22)29(13-25-19)14(2)3)24-12-23-8-15-5-16(9-23)7-17(6-15)10-23/h13-18,30H,4-12H2,1-3H3,(H2,24,26,27,28)
InChIKeyBPXCBBPMEDYLEH-UHFFFAOYSA-N
XLogP4.22
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 140906916) is 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CCC(CO)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is BPXCBBPMEDYLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O/c1-4-18(11-30)26-22-27-20(19-21(28-22)29(13-25-19)14(2)3)24-12-23-8-15-5-16(9-23)7-17(6-15)10-23/h13-18,30H,4-12H2,1-3H3,(H2,24,26,27,28).
What are the key properties of 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 412.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 140906916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).