N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide

C27H28F4N8O2 — CID 77014421

About N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide

N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide (PubChem CID 77014421) has the molecular formula C27H28F4N8O2 and a molecular weight of 572.57 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• PubChem CID: 77014421
• Molecular Formula: C27H28F4N8O2
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.23
• IUPAC Name: N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(NCCF)nc12
• InChI: InChI=1S/C27H28F4N8O2/c1-16-4-5-17(10-21(16)37-24-23-22(34-15-35-24)14-33-26(38-23)32-7-6-28)25(40)36-19-11-18(27(29,30)31)12-20(13-19)41-9-8-39(2)3/h4-5,10-15H,6-9H2,1-3H3,(H,36,40)(H,32,33,38)(H,34,35,37)
• InChIKey: CFVOEKPWYXSLMG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 117.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide (CID 77014421) is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide.

What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(NCCF)nc12.

What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

The InChIKey is CFVOEKPWYXSLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N8O2/c1-16-4-5-17(10-21(16)37-24-23-22(34-15-35-24)14-33-26(38-23)32-7-6-28)25(40)36-19-11-18(27(29,30)31)12-20(13-19)41-9-8-39(2)3/h4-5,10-15H,6-9H2,1-3H3,(H,36,40)(H,32,33,38)(H,34,35,37).

What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide?

N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide has a molecular weight of 572.57 g/mol, XLogP of 5.06, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[[6-(2-fluoroethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 77014421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).