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

C20H31ClN8O — CID 68644935

IUPAC2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Nc2ccc(N)c(Cl)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C20H31ClN8O/c1-6-13(10-30)24-20-25-18(23-14-7-8-16(22)15(21)9-14)17-19(26-20)29(12(4)5)27-28(17)11(2)3/h7-9,11-13,27,30H,6,10,22H2,1-5H3,(H2,23,24,25,26)
InChIKeyNESGQGUSJWJEAQ-UHFFFAOYSA-N
MW434.98 g/mol
LogP3.50
Rot. Bonds8

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

2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (PubChem CID 68644935) has the molecular formula C20H31ClN8O and a molecular weight of 434.98 g/mol. Its IUPAC name is 2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
PubChem CID68644935
Molecular FormulaC20H31ClN8O
Molecular Weight434.98 g/mol
Exact Mass434.23
IUPAC Name2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Nc2ccc(N)c(Cl)c2)c2c(n1)N(C(C)C)NN2C(C)C
InChIInChI=1S/C20H31ClN8O/c1-6-13(10-30)24-20-25-18(23-14-7-8-16(22)15(21)9-14)17-19(26-20)29(12(4)5)27-28(17)11(2)3/h7-9,11-13,27,30H,6,10,22H2,1-5H3,(H2,23,24,25,26)
InChIKeyNESGQGUSJWJEAQ-UHFFFAOYSA-N
XLogP3.50
TPSA114.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.98
LogP ≤ 53.50
H-Bond Donors ≤ 55
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)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The IUPAC name of 2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (CID 68644935) is 2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is CCC(CO)Nc1nc(Nc2ccc(N)c(Cl)c2)c2c(n1)N(C(C)C)NN2C(C)C.
What is the InChIKey of 2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The InChIKey is NESGQGUSJWJEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN8O/c1-6-13(10-30)24-20-25-18(23-14-7-8-16(22)15(21)9-14)17-19(26-20)29(12(4)5)27-28(17)11(2)3/h7-9,11-13,27,30H,6,10,22H2,1-5H3,(H2,23,24,25,26).
What are the key properties of 2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol has a molecular weight of 434.98 g/mol, XLogP of 3.50, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is sourced from PubChem (CID 68644935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).