(4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol

C21H30N6O — CID 10177964

IUPAC(4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol
SMILESCCC(O)[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H30N6O/c1-5-16(17(28)6-2)24-21-25-19(22-12-15-10-8-7-9-11-15)18-20(26-21)27(13-23-18)14(3)4/h7-11,13-14,16-17,28H,5-6,12H2,1-4H3,(H2,22,24,25,26)/t16-,17?/m1/s1
InChIKeyDCBVAYFYFOLMIC-TZHYSIJRSA-N
MW382.51 g/mol
LogP3.98
Rot. Bonds9

About (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol

(4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol (PubChem CID 10177964) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol.

Molecular Properties

Compound Name(4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol
PubChem CID10177964
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name(4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol
SMILESCCC(O)[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H30N6O/c1-5-16(17(28)6-2)24-21-25-19(22-12-15-10-8-7-9-11-15)18-20(26-21)27(13-23-18)14(3)4/h7-11,13-14,16-17,28H,5-6,12H2,1-4H3,(H2,22,24,25,26)/t16-,17?/m1/s1
InChIKeyDCBVAYFYFOLMIC-TZHYSIJRSA-N
XLogP3.98
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol?
The IUPAC name of (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol (CID 10177964) is (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol.
What is the SMILES notation for (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol?
The canonical SMILES for (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol is CCC(O)[C@@H](CC)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol?
The InChIKey is DCBVAYFYFOLMIC-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H30N6O/c1-5-16(17(28)6-2)24-21-25-19(22-12-15-10-8-7-9-11-15)18-20(26-21)27(13-23-18)14(3)4/h7-11,13-14,16-17,28H,5-6,12H2,1-4H3,(H2,22,24,25,26)/t16-,17?/m1/s1.
What are the key properties of (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol?
(4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol has a molecular weight of 382.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]hexan-3-ol is sourced from PubChem (CID 10177964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).