(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one

C35H37N7O4 — CID 45270504

About (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one (PubChem CID 45270504) has the molecular formula C35H37N7O4 and a molecular weight of 619.73 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one
• PubChem CID: 45270504
• Molecular Formula: C35H37N7O4
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.29
• IUPAC Name: (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OCCN1CCOCC1
• InChI: InChI=1S/C35H37N7O4/c1-44-30-21-24(20-28-22-38-35(37)40-34(28)36)19-26(33(30)46-18-15-41-13-16-45-17-14-41)11-12-31(43)42-32(25-7-3-2-4-8-25)29-10-6-5-9-27(29)23-39-42/h2-12,19,21-23,32H,13-18,20H2,1H3,(H4,36,37,38,40)/b12-11+
• InChIKey: AJSMJPXCIPMAEN-VAWYXSNFSA-N
• XLogP: 3.93
• TPSA: 141.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one (CID 45270504) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2c2ccccc2)c1OCCN1CCOCC1.

What is the InChIKey of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one?

The InChIKey is AJSMJPXCIPMAEN-VAWYXSNFSA-N. The full InChI is InChI=1S/C35H37N7O4/c1-44-30-21-24(20-28-22-38-35(37)40-34(28)36)19-26(33(30)46-18-15-41-13-16-45-17-14-41)11-12-31(43)42-32(25-7-3-2-4-8-25)29-10-6-5-9-27(29)23-39-42/h2-12,19,21-23,32H,13-18,20H2,1H3,(H4,36,37,38,40)/b12-11+.

What are the key properties of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one?

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one has a molecular weight of 619.73 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxy-2-(2-morpholin-4-ylethoxy)phenyl]-1-(1-phenyl-1H-phthalazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 45270504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).