(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

C20H28N6O — CID 5289296

IUPAC(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKeyYPYWONAECUVKHY-MRXNPFEDSA-N
MW368.49 g/mol
LogP3.23
Rot. Bonds8

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

(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 5289296) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID5289296
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC Name(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1
InChIKeyYPYWONAECUVKHY-MRXNPFEDSA-N
XLogP3.23
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 5289296) is (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is YPYWONAECUVKHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H28N6O/c1-5-16(12-27)22-20-23-18(25(4)11-15-9-7-6-8-10-15)17-19(24-20)26(13-21-17)14(2)3/h6-10,13-14,16,27H,5,11-12H2,1-4H3,(H,22,23,24)/t16-/m1/s1.
What are the key properties of (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 368.49 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[benzyl(methyl)amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 5289296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).