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

C24H28N6O — CID 25053273

IUPAC(2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccc3)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H28N6O/c1-4-19(14-31)27-24-28-22(21-23(29-24)30(15-25-21)16(2)3)26-20-12-8-11-18(13-20)17-9-6-5-7-10-17/h5-13,15-16,19,31H,4,14H2,1-3H3,(H2,26,27,28,29)/t19-/m1/s1
InChIKeyUSVXPNPRZGNNEQ-LJQANCHMSA-N
MW416.53 g/mol
LogP5.00
Rot. Bonds8

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

(2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (PubChem CID 25053273) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
PubChem CID25053273
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccc3)c2)c2ncn(C(C)C)c2n1
InChIInChI=1S/C24H28N6O/c1-4-19(14-31)27-24-28-22(21-23(29-24)30(15-25-21)16(2)3)26-20-12-8-11-18(13-20)17-9-6-5-7-10-17/h5-13,15-16,19,31H,4,14H2,1-3H3,(H2,26,27,28,29)/t19-/m1/s1
InChIKeyUSVXPNPRZGNNEQ-LJQANCHMSA-N
XLogP5.00
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol (CID 25053273) is (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccc3)c2)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
The InChIKey is USVXPNPRZGNNEQ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N6O/c1-4-19(14-31)27-24-28-22(21-23(29-24)30(15-25-21)16(2)3)26-20-12-8-11-18(13-20)17-9-6-5-7-10-17/h5-13,15-16,19,31H,4,14H2,1-3H3,(H2,26,27,28,29)/t19-/m1/s1.
What are the key properties of (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol has a molecular weight of 416.53 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 25053273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).