(2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C21H30N6O3 — CID 71579155

IUPAC(2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2cccc(OC)c2OC)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H30N6O3/c1-6-15(11-28)24-21-25-19(17-20(26-21)27(12-23-17)13(2)3)22-10-14-8-7-9-16(29-4)18(14)30-5/h7-9,12-13,15,28H,6,10-11H2,1-5H3,(H2,22,24,25,26)/t15-/m1/s1
InChIKeyHZMXBYNMOUSDMG-OAHLLOKOSA-N
MW414.51 g/mol
LogP3.22
Rot. Bonds10

About (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

(2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 71579155) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID71579155
Molecular FormulaC21H30N6O3
Molecular Weight414.51 g/mol
Exact Mass414.24
IUPAC Name(2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(NCc2cccc(OC)c2OC)c2ncn(C(C)C)c2n1
InChIInChI=1S/C21H30N6O3/c1-6-15(11-28)24-21-25-19(17-20(26-21)27(12-23-17)13(2)3)22-10-14-8-7-9-16(29-4)18(14)30-5/h7-9,12-13,15,28H,6,10-11H2,1-5H3,(H2,22,24,25,26)/t15-/m1/s1
InChIKeyHZMXBYNMOUSDMG-OAHLLOKOSA-N
XLogP3.22
TPSA106.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 71579155) is (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(NCc2cccc(OC)c2OC)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is HZMXBYNMOUSDMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-6-15(11-28)24-21-25-19(17-20(26-21)27(12-23-17)13(2)3)22-10-14-8-7-9-16(29-4)18(14)30-5/h7-9,12-13,15,28H,6,10-11H2,1-5H3,(H2,22,24,25,26)/t15-/m1/s1.
What are the key properties of (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 414.51 g/mol, XLogP of 3.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(2,3-dimethoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 71579155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).