2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol

C17H23ClN8O — CID 68645779

IUPAC2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Nc2ccc(N)c(Cl)c2)c2nnn(C(C)C)c2n1
InChIInChI=1S/C17H23ClN8O/c1-4-10(8-27)21-17-22-15(20-11-5-6-13(19)12(18)7-11)14-16(23-17)26(9(2)3)25-24-14/h5-7,9-10,27H,4,8,19H2,1-3H3,(H2,20,21,22,23)
InChIKeyNQSIBZDCEJBTDH-UHFFFAOYSA-N
MW390.88 g/mol
LogP2.96
Rot. Bonds7

About 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol

2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (PubChem CID 68645779) has the molecular formula C17H23ClN8O and a molecular weight of 390.88 g/mol. Its IUPAC name is 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
PubChem CID68645779
Molecular FormulaC17H23ClN8O
Molecular Weight390.88 g/mol
Exact Mass390.17
IUPAC Name2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Nc2ccc(N)c(Cl)c2)c2nnn(C(C)C)c2n1
InChIInChI=1S/C17H23ClN8O/c1-4-10(8-27)21-17-22-15(20-11-5-6-13(19)12(18)7-11)14-16(23-17)26(9(2)3)25-24-14/h5-7,9-10,27H,4,8,19H2,1-3H3,(H2,20,21,22,23)
InChIKeyNQSIBZDCEJBTDH-UHFFFAOYSA-N
XLogP2.96
TPSA126.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The IUPAC name of 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (CID 68645779) is 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is CCC(CO)Nc1nc(Nc2ccc(N)c(Cl)c2)c2nnn(C(C)C)c2n1.
What is the InChIKey of 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The InChIKey is NQSIBZDCEJBTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN8O/c1-4-10(8-27)21-17-22-15(20-11-5-6-13(19)12(18)7-11)14-16(23-17)26(9(2)3)25-24-14/h5-7,9-10,27H,4,8,19H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol has a molecular weight of 390.88 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is sourced from PubChem (CID 68645779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).