N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

C32H33F3N10O — CID 46181737

About N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46181737) has the molecular formula C32H33F3N10O and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 46181737
• Molecular Formula: C32H33F3N10O
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(N(C)CCN(C)C)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(NCc3cccnc3)nc12
• InChI: InChI=1S/C32H33F3N10O/c1-20-7-8-22(30(46)41-23-9-10-27(24(15-23)32(33,34)35)45(4)13-12-44(2)3)14-25(20)42-29-28-26(39-19-40-29)18-38-31(43-28)37-17-21-6-5-11-36-16-21/h5-11,14-16,18-19H,12-13,17H2,1-4H3,(H,41,46)(H,37,38,43)(H,39,40,42)
• InChIKey: JSSODELTBWXHJL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 124.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (CID 46181737) is N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is Cc1ccc(C(=O)Nc2ccc(N(C)CCN(C)C)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(NCc3cccnc3)nc12.

What is the InChIKey of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

The InChIKey is JSSODELTBWXHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N10O/c1-20-7-8-22(30(46)41-23-9-10-27(24(15-23)32(33,34)35)45(4)13-12-44(2)3)14-25(20)42-29-28-26(39-19-40-29)18-38-31(43-28)37-17-21-6-5-11-36-16-21/h5-11,14-16,18-19H,12-13,17H2,1-4H3,(H,41,46)(H,37,38,43)(H,39,40,42).

What are the key properties of N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?

N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 630.68 g/mol, XLogP of 5.75, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethyl-methylamino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-3-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46181737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).