(2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol

C18H25ClN6O — CID 51049561

IUPAC(2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C18H25ClN6O/c1-4-13(9-26)22-18-23-16(21-14-7-5-6-12(19)8-14)15-17(24-18)25(10-20-15)11(2)3/h5-8,11,13,20,26H,4,9-10H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyGJLNMWZBNLLRCB-CYBMUJFWSA-N
MW376.89 g/mol
LogP3.65
Rot. Bonds7

About (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol

(2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol (PubChem CID 51049561) has the molecular formula C18H25ClN6O and a molecular weight of 376.89 g/mol. Its IUPAC name is (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol
PubChem CID51049561
Molecular FormulaC18H25ClN6O
Molecular Weight376.89 g/mol
Exact Mass376.18
IUPAC Name(2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C18H25ClN6O/c1-4-13(9-26)22-18-23-16(21-14-7-5-6-12(19)8-14)15-17(24-18)25(10-20-15)11(2)3/h5-8,11,13,20,26H,4,9-10H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKeyGJLNMWZBNLLRCB-CYBMUJFWSA-N
XLogP3.65
TPSA85.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol (CID 51049561) is (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol is CC[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2c(n1)N(C(C)C)CN2.
What is the InChIKey of (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol?
The InChIKey is GJLNMWZBNLLRCB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25ClN6O/c1-4-13(9-26)22-18-23-16(21-14-7-5-6-12(19)8-14)15-17(24-18)25(10-20-15)11(2)3/h5-8,11,13,20,26H,4,9-10H2,1-3H3,(H2,21,22,23,24)/t13-/m1/s1.
What are the key properties of (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol?
(2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol has a molecular weight of 376.89 g/mol, XLogP of 3.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 51049561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).