(2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide

C27H30F3N7O3 — CID 162603420

About (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide

(2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide (PubChem CID 162603420) has the molecular formula C27H30F3N7O3 and a molecular weight of 557.58 g/mol. Its IUPAC name is (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide.

Molecular Properties

• Compound Name: (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide
• PubChem CID: 162603420
• Molecular Formula: C27H30F3N7O3
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.24
• IUPAC Name: (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide
• SMILES: C=C(/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(N2Cc3cnc(N)nc3N(C)C2=O)c1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C27H30F3N7O3/c1-5-18(12-21(27(28,29)30)17(3)36-8-10-40-11-9-36)24(38)33-20-7-6-16(2)22(13-20)37-15-19-14-32-25(31)34-23(19)35(4)26(37)39/h5-7,12-14H,3,8-11,15H2,1-2,4H3,(H,33,38)(H2,31,32,34)/b18-5+,21-12+
• InChIKey: DAVFMJUUGGADBO-DZWJXXHOSA-N
• XLogP: 4.16
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide?

The IUPAC name of (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide (CID 162603420) is (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide.

What is the SMILES notation for (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide?

The canonical SMILES for (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide is C=C(/C(=C\C(=C/C)C(=O)Nc1ccc(C)c(N2Cc3cnc(N)nc3N(C)C2=O)c1)C(F)(F)F)N1CCOCC1.

What is the InChIKey of (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide?

The InChIKey is DAVFMJUUGGADBO-DZWJXXHOSA-N. The full InChI is InChI=1S/C27H30F3N7O3/c1-5-18(12-21(27(28,29)30)17(3)36-8-10-40-11-9-36)24(38)33-20-7-6-16(2)22(13-20)37-15-19-14-32-25(31)34-23(19)35(4)26(37)39/h5-7,12-14H,3,8-11,15H2,1-2,4H3,(H,33,38)(H2,31,32,34)/b18-5+,21-12+.

What are the key properties of (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide?

(2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide has a molecular weight of 557.58 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,3E)-N-[3-(7-amino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-4-methylphenyl]-2-ethylidene-5-morpholin-4-yl-4-(trifluoromethyl)hexa-3,5-dienamide is sourced from PubChem (CID 162603420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).