(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid

C19H24N6O2 — CID 3013831

IUPAC(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid
SMILESCC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(=O)O
InChIInChI=1S/C19H24N6O2/c1-4-14(18(26)27)22-19-23-16(20-10-13-8-6-5-7-9-13)15-17(24-19)25(11-21-15)12(2)3/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27)(H2,20,22,23,24)/t14-/m1/s1
InChIKeyMZLAEKOAINERGI-CQSZACIVSA-N
MW368.44 g/mol
LogP3.29
Rot. Bonds8

About (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid

(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid (PubChem CID 3013831) has the molecular formula C19H24N6O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid
PubChem CID3013831
Molecular FormulaC19H24N6O2
Molecular Weight368.44 g/mol
Exact Mass368.20
IUPAC Name(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid
SMILESCC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(=O)O
InChIInChI=1S/C19H24N6O2/c1-4-14(18(26)27)22-19-23-16(20-10-13-8-6-5-7-9-13)15-17(24-19)25(11-21-15)12(2)3/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27)(H2,20,22,23,24)/t14-/m1/s1
InChIKeyMZLAEKOAINERGI-CQSZACIVSA-N
XLogP3.29
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid (CID 3013831) is (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid is CC[C@@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)C(=O)O.
What is the InChIKey of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid?
The InChIKey is MZLAEKOAINERGI-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N6O2/c1-4-14(18(26)27)22-19-23-16(20-10-13-8-6-5-7-9-13)15-17(24-19)25(11-21-15)12(2)3/h5-9,11-12,14H,4,10H2,1-3H3,(H,26,27)(H2,20,22,23,24)/t14-/m1/s1.
What are the key properties of (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid?
(2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid has a molecular weight of 368.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butanoic acid is sourced from PubChem (CID 3013831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).