2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol

C15H19ClN8O — CID 57472238

IUPAC2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NCc2c(N)cccc2Cl)c2n[nH]nc2n1
InChIInChI=1S/C15H19ClN8O/c1-2-8(7-25)19-15-20-13(12-14(21-15)23-24-22-12)18-6-9-10(16)4-3-5-11(9)17/h3-5,8,25H,2,6-7,17H2,1H3,(H3,18,19,20,21,22,23,24)
InChIKeyIZNUDSFMKSFBFO-UHFFFAOYSA-N
MW362.83 g/mol
LogP1.78
Rot. Bonds7

About 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol

2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (PubChem CID 57472238) has the molecular formula C15H19ClN8O and a molecular weight of 362.83 g/mol. Its IUPAC name is 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
PubChem CID57472238
Molecular FormulaC15H19ClN8O
Molecular Weight362.83 g/mol
Exact Mass362.14
IUPAC Name2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(NCc2c(N)cccc2Cl)c2n[nH]nc2n1
InChIInChI=1S/C15H19ClN8O/c1-2-8(7-25)19-15-20-13(12-14(21-15)23-24-22-12)18-6-9-10(16)4-3-5-11(9)17/h3-5,8,25H,2,6-7,17H2,1H3,(H3,18,19,20,21,22,23,24)
InChIKeyIZNUDSFMKSFBFO-UHFFFAOYSA-N
XLogP1.78
TPSA137.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.83
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The IUPAC name of 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (CID 57472238) is 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is CCC(CO)Nc1nc(NCc2c(N)cccc2Cl)c2n[nH]nc2n1.
What is the InChIKey of 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The InChIKey is IZNUDSFMKSFBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN8O/c1-2-8(7-25)19-15-20-13(12-14(21-15)23-24-22-12)18-6-9-10(16)4-3-5-11(9)17/h3-5,8,25H,2,6-7,17H2,1H3,(H3,18,19,20,21,22,23,24).
What are the key properties of 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol has a molecular weight of 362.83 g/mol, XLogP of 1.78, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is sourced from PubChem (CID 57472238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).