6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride

C25H26ClFN10O — CID 167629870

About 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride

6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 167629870) has the molecular formula C25H26ClFN10O and a molecular weight of 537.00 g/mol. Its IUPAC name is 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 167629870
• Molecular Formula: C25H26ClFN10O
• Molecular Weight: 537.00 g/mol
• Exact Mass: 536.20
• IUPAC Name: 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride
• SMILES: Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CCNC(C)(C)C4)nc23)c1F.Cl
• InChI: InChI=1S/C25H25FN10O.ClH/c1-15-19(37-16-6-8-36-20(10-16)29-14-32-36)5-4-17(21(15)26)33-23-22-18(28-13-30-23)11-27-24(34-22)35-9-7-31-25(2,3)12-35;/h4-6,8,10-11,13-14,31H,7,9,12H2,1-3H3,(H,28,30,33);1H
• InChIKey: GSCPTOZGFQVYPM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.00
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride?

The IUPAC name of 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride (CID 167629870) is 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CCNC(C)(C)C4)nc23)c1F.Cl.

What is the InChIKey of 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is GSCPTOZGFQVYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN10O.ClH/c1-15-19(37-16-6-8-36-20(10-16)29-14-32-36)5-4-17(21(15)26)33-23-22-18(28-13-30-23)11-27-24(34-22)35-9-7-31-25(2,3)12-35;/h4-6,8,10-11,13-14,31H,7,9,12H2,1-3H3,(H,28,30,33);1H.

What are the key properties of 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride?

6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 537.00 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,3-dimethylpiperazin-1-yl)-N-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]pyrimido[5,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 167629870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).