(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one

C30H34N6O3 — CID 118724618

IUPAC(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c1OCC
InChIInChI=1S/C30H34N6O3/c1-5-38-26-16-20(15-23-17-33-30(32)35-29(23)31)14-21(28(26)39-6-2)11-12-27(37)36-25(13-19(3)4)24-10-8-7-9-22(24)18-34-36/h7-14,16-18,25H,5-6,15H2,1-4H3,(H4,31,32,33,35)/b12-11+
InChIKeyASAPCGQDXRUPJC-VAWYXSNFSA-N
MW526.64 g/mol
LogP4.93
Rot. Bonds9

About (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 118724618) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
PubChem CID118724618
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c1OCC
InChIInChI=1S/C30H34N6O3/c1-5-38-26-16-20(15-23-17-33-30(32)35-29(23)31)14-21(28(26)39-6-2)11-12-27(37)36-25(13-19(3)4)24-10-8-7-9-22(24)18-34-36/h7-14,16-18,25H,5-6,15H2,1-4H3,(H4,31,32,33,35)/b12-11+
InChIKeyASAPCGQDXRUPJC-VAWYXSNFSA-N
XLogP4.93
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
5-[[4-Methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine
CID 11450525
(2E)-3-[5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-2(1H)-phthalazinyl]-2-propen-1-one
CID 42627761
5-(4-(Benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-diamine
CID 11046337
5-[[3-Ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 11234309
5-[3-Ethoxy-4-(3-phenoxy-propoxy)-benzyl]-pyrimidine-2,4-diamine
CID 11383848
3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-hydroxy-2-methoxyphenyl)-1-(1-propylphthalazin-2(1H)-yl)prop-2-en-1-one
CID 45267934
(E)-1-(1-cyclopropyl-6,7-dimethoxy-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
CID 162664420
5-[3-Methoxy-4-(3-phenoxy-propoxy)-benzyl]-pyrimidine-2,4-diamine
CID 11383435
5-[[4-Methoxy-3-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 23470802
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[2-(dimethylamino)pyrimidin-5-yl]-1H-phthalazin-2-yl]prop-2-en-1-one
CID 25033603
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-morpholin-4-ylpyrimidin-5-yl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 25033604

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one (CID 118724618) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one is CCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c1OCC.
What is the InChIKey of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one?
The InChIKey is ASAPCGQDXRUPJC-VAWYXSNFSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-5-38-26-16-20(15-23-17-33-30(32)35-29(23)31)14-21(28(26)39-6-2)11-12-27(37)36-25(13-19(3)4)24-10-8-7-9-22(24)18-34-36/h7-14,16-18,25H,5-6,15H2,1-4H3,(H4,31,32,33,35)/b12-11+.
What are the key properties of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one?
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 526.64 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 118724618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).