bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine)

C114H132N48O6 — CID 167707354

About bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine)

bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine) (PubChem CID 167707354) has the molecular formula C114H132N48O6 and a molecular weight of 2270.64 g/mol. Its IUPAC name is bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine).

Molecular Properties

• Compound Name: bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine)
• PubChem CID: 167707354
• Molecular Formula: C114H132N48O6
• Molecular Weight: 2270.64 g/mol
• Exact Mass: 2269.15
• IUPAC Name: bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine)
• SMILES: Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCC(O)CC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCC(O)CC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCCOCC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCCOCC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)C3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)C3)c2n1
• InChI: InChI=1S/6C19H22N8O/c2*1-11-6-17-21-10-22-26(17)9-16(11)23-19-20-8-15-13(3)25-27(18(15)24-19)14-4-5-28-12(2)7-14;2*1-11-7-17-21-10-22-26(17)9-16(11)23-19-20-8-15-12(2)25-27(18(15)24-19)13-3-5-14(28)6-4-13;2*1-12-8-17-21-11-22-26(17)10-16(12)23-19-20-9-15-13(2)25-27(18(15)24-19)14-4-3-6-28-7-5-14/h2*6,8-10,12,14H,4-5,7H2,1-3H3,(H,20,23,24);2*7-10,13-14,28H,3-6H2,1-2H3,(H,20,23,24);2*8-11,14H,3-7H2,1-2H3,(H,20,23,24)
• InChIKey: ZHKDIDOVCKWLEV-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 592.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 54
• Rotatable Bonds: 18
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2270.64
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine)?

The IUPAC name of bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine) (CID 167707354) is bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine).

What is the SMILES notation for bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine)?

The canonical SMILES for bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine) is Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCC(O)CC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCC(O)CC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCCOCC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCCOCC3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)C3)c2n1.Cc1cc2ncnn2cc1Nc1ncc2c(C)nn(C3CCOC(C)C3)c2n1.

What is the InChIKey of bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine)?

The InChIKey is ZHKDIDOVCKWLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/6C19H22N8O/c2*1-11-6-17-21-10-22-26(17)9-16(11)23-19-20-8-15-13(3)25-27(18(15)24-19)14-4-5-28-12(2)7-14;2*1-11-7-17-21-10-22-26(17)9-16(11)23-19-20-8-15-12(2)25-27(18(15)24-19)13-3-5-14(28)6-4-13;2*1-12-8-17-21-11-22-26(17)10-16(12)23-19-20-9-15-13(2)25-27(18(15)24-19)14-4-3-6-28-7-5-14/h2*6,8-10,12,14H,4-5,7H2,1-3H3,(H,20,23,24);2*7-10,13-14,28H,3-6H2,1-2H3,(H,20,23,24);2*8-11,14H,3-7H2,1-2H3,(H,20,23,24).

What are the key properties of bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine)?

bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine) has a molecular weight of 2270.64 g/mol, XLogP of 17.29, 18 rotatable bonds, 8 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-methyl-1-(2-methyloxan-4-yl)-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazolo[3,4-d]pyrimidin-6-amine);bis(4-[3-methyl-6-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol);bis(3-methyl-N-(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1-(oxepan-4-yl)pyrazolo[3,4-d]pyrimidin-6-amine) is sourced from PubChem (CID 167707354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).