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

C20H29ClN6O2 — CID 51049555

IUPAC1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC(C)O)c1nc(Nc2cccc(Cl)c2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C20H29ClN6O2/c1-12(2)27-11-22-17-18(23-16-7-5-6-15(21)8-16)24-20(25-19(17)27)26(9-13(3)28)10-14(4)29/h5-8,12-14,22,28-29H,9-11H2,1-4H3,(H,23,24,25)
InChIKeyHZSXKAUBEFDORQ-UHFFFAOYSA-N
MW420.95 g/mol
LogP3.04
Rot. Bonds8

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

1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol (PubChem CID 51049555) has the molecular formula C20H29ClN6O2 and a molecular weight of 420.95 g/mol. Its IUPAC name is 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol
PubChem CID51049555
Molecular FormulaC20H29ClN6O2
Molecular Weight420.95 g/mol
Exact Mass420.20
IUPAC Name1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol
SMILESCC(O)CN(CC(C)O)c1nc(Nc2cccc(Cl)c2)c2c(n1)N(C(C)C)CN2
InChIInChI=1S/C20H29ClN6O2/c1-12(2)27-11-22-17-18(23-16-7-5-6-15(21)8-16)24-20(25-19(17)27)26(9-13(3)28)10-14(4)29/h5-8,12-14,22,28-29H,9-11H2,1-4H3,(H,23,24,25)
InChIKeyHZSXKAUBEFDORQ-UHFFFAOYSA-N
XLogP3.04
TPSA96.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.95
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol?
The IUPAC name of 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol (CID 51049555) is 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol.
What is the SMILES notation for 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol?
The canonical SMILES for 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol is CC(O)CN(CC(C)O)c1nc(Nc2cccc(Cl)c2)c2c(n1)N(C(C)C)CN2.
What is the InChIKey of 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol?
The InChIKey is HZSXKAUBEFDORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6O2/c1-12(2)27-11-22-17-18(23-16-7-5-6-15(21)8-16)24-20(25-19(17)27)26(9-13(3)28)10-14(4)29/h5-8,12-14,22,28-29H,9-11H2,1-4H3,(H,23,24,25).
What are the key properties of 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol?
1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol has a molecular weight of 420.95 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-chloroanilino)-9-propan-2-yl-7,8-dihydropurin-2-yl]-(2-hydroxypropyl)amino]propan-2-ol is sourced from PubChem (CID 51049555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).