3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C32H37F3N10O — CID 129146972

About 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 129146972) has the molecular formula C32H37F3N10O and a molecular weight of 634.71 g/mol. Its IUPAC name is 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 129146972
• Molecular Formula: C32H37F3N10O
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.31
• IUPAC Name: 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: C/C=C(\C=C/N)CNc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)c2n1
• InChI: InChI=1S/C32H37F3N10O/c1-6-21(9-10-36)17-37-31-38-18-27-28(43-31)29(40-19-39-27)42-26-13-22(8-7-20(26)2)30(46)41-24-14-23(32(33,34)35)15-25(16-24)45(5)12-11-44(3)4/h6-10,13-16,18-19H,11-12,17,36H2,1-5H3,(H,41,46)(H,37,38,43)(H,39,40,42)/b10-9-,21-6+
• InChIKey: ILKVFTICMZYVDJ-BPXXIINKSA-N
• XLogP: 5.57
• TPSA: 137.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 129146972) is 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is C/C=C(\C=C/N)CNc1ncc2ncnc(Nc3cc(C(=O)Nc4cc(N(C)CCN(C)C)cc(C(F)(F)F)c4)ccc3C)c2n1.

What is the InChIKey of 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is ILKVFTICMZYVDJ-BPXXIINKSA-N. The full InChI is InChI=1S/C32H37F3N10O/c1-6-21(9-10-36)17-37-31-38-18-27-28(43-31)29(40-19-39-27)42-26-13-22(8-7-20(26)2)30(46)41-24-14-23(32(33,34)35)15-25(16-24)45(5)12-11-44(3)4/h6-10,13-16,18-19H,11-12,17,36H2,1-5H3,(H,41,46)(H,37,38,43)(H,39,40,42)/b10-9-,21-6+.

What are the key properties of 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 634.71 g/mol, XLogP of 5.57, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[(E)-2-[(Z)-2-aminoethenyl]but-2-enyl]amino]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 129146972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).