[(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate

C36H38ClF3N10O4 — CID 156715666

About [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate

[(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate (PubChem CID 156715666) has the molecular formula C36H38ClF3N10O4 and a molecular weight of 767.21 g/mol. Its IUPAC name is [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 156715666
• Molecular Formula: C36H38ClF3N10O4
• Molecular Weight: 767.21 g/mol
• Exact Mass: 766.27
• IUPAC Name: [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate
• SMILES: CN(C)C/C=C(/OC(=O)C(F)(F)F)C(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4cn(C5CCN(C)CC5)nc4Cl)nc32)c1
• InChI: InChI=1S/C36H38ClF3N10O4/c1-46(2)15-14-29(54-33(52)36(38,39)40)32(51)42-25-10-7-11-27(18-25)50-31-24(21-48(35(50)53)20-23-8-5-4-6-9-23)19-41-34(44-31)43-28-22-49(45-30(28)37)26-12-16-47(3)17-13-26/h4-11,14,18-19,22,26H,12-13,15-17,20-21H2,1-3H3,(H,42,51)(H,41,43,44)/b29-14+
• InChIKey: PHPSAORDGILFOV-IPPBACCNSA-N
• XLogP: 6.10
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.21
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate (CID 156715666) is [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate is CN(C)C/C=C(/OC(=O)C(F)(F)F)C(=O)Nc1cccc(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4cn(C5CCN(C)CC5)nc4Cl)nc32)c1.

What is the InChIKey of [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is PHPSAORDGILFOV-IPPBACCNSA-N. The full InChI is InChI=1S/C36H38ClF3N10O4/c1-46(2)15-14-29(54-33(52)36(38,39)40)32(51)42-25-10-7-11-27(18-25)50-31-24(21-48(35(50)53)20-23-8-5-4-6-9-23)19-41-34(44-31)43-28-22-49(45-30(28)37)26-12-16-47(3)17-13-26/h4-11,14,18-19,22,26H,12-13,15-17,20-21H2,1-3H3,(H,42,51)(H,41,43,44)/b29-14+.

What are the key properties of [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate?

[(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 767.21 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[3-[3-benzyl-7-[[3-chloro-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]anilino]-4-(dimethylamino)-1-oxobut-2-en-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156715666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).