(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one

C31H36N6O5 — CID 23299601

About (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 23299601) has the molecular formula C31H36N6O5 and a molecular weight of 572.67 g/mol. Its IUPAC name is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one
• PubChem CID: 23299601
• Molecular Formula: C31H36N6O5
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.27
• IUPAC Name: (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2N=Cc3ccccc3C2CCC2COC(C)(C)O2)c1OC
• InChI: InChI=1S/C31H36N6O5/c1-31(2)41-18-22(42-31)9-10-25-23-8-6-5-7-20(23)17-35-37(25)12-11-26(38)24-14-19(15-27(39-3)28(24)40-4)13-21-16-34-30(33)36-29(21)32/h5-8,11-12,14-17,22,25H,9-10,13,18H2,1-4H3,(H4,32,33,34,36)/b12-11+
• InChIKey: AFYQZFNCHFIYEO-VAWYXSNFSA-N
• XLogP: 4.27
• TPSA: 147.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one (CID 23299601) is (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(C(=O)/C=C/N2N=Cc3ccccc3C2CCC2COC(C)(C)O2)c1OC.

What is the InChIKey of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one?

The InChIKey is AFYQZFNCHFIYEO-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H36N6O5/c1-31(2)41-18-22(42-31)9-10-25-23-8-6-5-7-20(23)17-35-37(25)12-11-26(38)24-14-19(15-27(39-3)28(24)40-4)13-21-16-34-30(33)36-29(21)32/h5-8,11-12,14-17,22,25H,9-10,13,18H2,1-4H3,(H4,32,33,34,36)/b12-11+.

What are the key properties of (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one?

(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 572.67 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 23299601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).