6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

C34H35Cl3N16O2 — CID 167682373

IUPAC6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCc1nn(C2CCOCC2)c2nc(Cl)ncc12.Cc1nn(C2CCOCC2)c2nc(Nc3cn4ncnc4cc3Cl)ncc12.Nc1cn2ncnc2cc1Cl
InChIInChI=1S/C17H17ClN8O.C11H13ClN4O.C6H5ClN4/c1-10-12-7-19-17(22-14-8-25-15(6-13(14)18)20-9-21-25)23-16(12)26(24-10)11-2-4-27-5-3-11;1-7-9-6-13-11(12)14-10(9)16(15-7)8-2-4-17-5-3-8;7-4-1-6-9-3-10-11(6)2-5(4)8/h6-9,11H,2-5H2,1H3,(H,19,22,23);6,8H,2-5H2,1H3;1-3H,8H2
InChIKeyVSNGPQRMEBOIJW-UHFFFAOYSA-N
MW806.12 g/mol
LogP6.03
Rot. Bonds4

About 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine

6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 167682373) has the molecular formula C34H35Cl3N16O2 and a molecular weight of 806.12 g/mol. Its IUPAC name is 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID167682373
Molecular FormulaC34H35Cl3N16O2
Molecular Weight806.12 g/mol
Exact Mass804.22
IUPAC Name6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESCc1nn(C2CCOCC2)c2nc(Cl)ncc12.Cc1nn(C2CCOCC2)c2nc(Nc3cn4ncnc4cc3Cl)ncc12.Nc1cn2ncnc2cc1Cl
InChIInChI=1S/C17H17ClN8O.C11H13ClN4O.C6H5ClN4/c1-10-12-7-19-17(22-14-8-25-15(6-13(14)18)20-9-21-25)23-16(12)26(24-10)11-2-4-27-5-3-11;1-7-9-6-13-11(12)14-10(9)16(15-7)8-2-4-17-5-3-8;7-4-1-6-9-3-10-11(6)2-5(4)8/h6-9,11H,2-5H2,1H3,(H,19,22,23);6,8H,2-5H2,1H3;1-3H,8H2
InChIKeyVSNGPQRMEBOIJW-UHFFFAOYSA-N
XLogP6.03
TPSA204.09 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.12
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 167682373) is 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is Cc1nn(C2CCOCC2)c2nc(Cl)ncc12.Cc1nn(C2CCOCC2)c2nc(Nc3cn4ncnc4cc3Cl)ncc12.Nc1cn2ncnc2cc1Cl.
What is the InChIKey of 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is VSNGPQRMEBOIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN8O.C11H13ClN4O.C6H5ClN4/c1-10-12-7-19-17(22-14-8-25-15(6-13(14)18)20-9-21-25)23-16(12)26(24-10)11-2-4-27-5-3-11;1-7-9-6-13-11(12)14-10(9)16(15-7)8-2-4-17-5-3-8;7-4-1-6-9-3-10-11(6)2-5(4)8/h6-9,11H,2-5H2,1H3,(H,19,22,23);6,8H,2-5H2,1H3;1-3H,8H2.
What are the key properties of 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine?
6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 806.12 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidine;7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-amine;N-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-methyl-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 167682373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).