3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C26H26F3N9O — CID 46174857

About 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 46174857) has the molecular formula C26H26F3N9O and a molecular weight of 537.55 g/mol. Its IUPAC name is 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 46174857
• Molecular Formula: C26H26F3N9O
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.22
• IUPAC Name: 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCN(C)CC3)nc12
• InChI: InChI=1S/C26H26F3N9O/c1-15-6-7-16(24(39)33-18-5-3-4-17(13-18)26(27,28)29)12-19(15)34-23-21-20(31-14-32-23)22(30)36-25(35-21)38-10-8-37(2)9-11-38/h3-7,12-14H,8-11H2,1-2H3,(H,33,39)(H2,30,35,36)(H,31,32,34)
• InChIKey: PPPXNVCXWVGILA-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 125.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 46174857) is 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCN(C)CC3)nc12.

What is the InChIKey of 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is PPPXNVCXWVGILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N9O/c1-15-6-7-16(24(39)33-18-5-3-4-17(13-18)26(27,28)29)12-19(15)34-23-21-20(31-14-32-23)22(30)36-25(35-21)38-10-8-37(2)9-11-38/h3-7,12-14H,8-11H2,1-2H3,(H,33,39)(H2,30,35,36)(H,31,32,34).

What are the key properties of 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 537.55 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-8-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 46174857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).