2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

C16H21ClN8O — CID 68645619

IUPAC2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2nnn(C)c2n1
InChIInChI=1S/C16H21ClN8O/c1-8(2)12(7-26)20-16-21-14(13-15(22-16)25(3)24-23-13)19-9-4-5-10(17)11(18)6-9/h4-6,8,12,26H,7,18H2,1-3H3,(H2,19,20,21,22)
InChIKeyJMKMFZTVVUIANS-UHFFFAOYSA-N
MW376.85 g/mol
LogP2.17
Rot. Bonds6

About 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol

2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (PubChem CID 68645619) has the molecular formula C16H21ClN8O and a molecular weight of 376.85 g/mol. Its IUPAC name is 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
PubChem CID68645619
Molecular FormulaC16H21ClN8O
Molecular Weight376.85 g/mol
Exact Mass376.15
IUPAC Name2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2nnn(C)c2n1
InChIInChI=1S/C16H21ClN8O/c1-8(2)12(7-26)20-16-21-14(13-15(22-16)25(3)24-23-13)19-9-4-5-10(17)11(18)6-9/h4-6,8,12,26H,7,18H2,1-3H3,(H2,19,20,21,22)
InChIKeyJMKMFZTVVUIANS-UHFFFAOYSA-N
XLogP2.17
TPSA126.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 52.17
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-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol (CID 68645619) is 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1nc(Nc2ccc(Cl)c(N)c2)c2nnn(C)c2n1.
What is the InChIKey of 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
The InChIKey is JMKMFZTVVUIANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN8O/c1-8(2)12(7-26)20-16-21-14(13-15(22-16)25(3)24-23-13)19-9-4-5-10(17)11(18)6-9/h4-6,8,12,26H,7,18H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol?
2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol has a molecular weight of 376.85 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-amino-4-chloroanilino)-3-methyltriazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 68645619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).