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

C30H34N6O3 — CID 45270501

IUPAC(E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCCC2)c1OC
InChIInChI=1S/C30H34N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h6-7,10-14,16-18,20,27H,3-5,8-9,15H2,1-2H3,(H4,31,32,33,35)/b13-12+
InChIKeyZUYBUZQESBVOMM-OUKQBFOZSA-N
MW526.64 g/mol
LogP4.76
Rot. Bonds7

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

(E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 45270501) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
PubChem CID45270501
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name(E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCCC2)c1OC
InChIInChI=1S/C30H34N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h6-7,10-14,16-18,20,27H,3-5,8-9,15H2,1-2H3,(H4,31,32,33,35)/b13-12+
InChIKeyZUYBUZQESBVOMM-OUKQBFOZSA-N
XLogP4.76
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(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
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
(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155517261
(4aS,8aR)-2-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155543093
(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
(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
1-(1-cyclopentylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)prop-2-en-1-one
CID 45267084
3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
CID 45268817
1-(1-butylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)prop-2-en-1-one
CID 45269661
3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-3-methoxy-2-(2-morpholinoethoxy)phenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
CID 45270504
Methyl 2-(2-(3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)acryloyl)-1,2-dihydrophthalazin-1-yl)-2-methylpropanoate
CID 45272213

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one (CID 45270501) is (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one is COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3C2C2CCCCC2)c1OC.
What is the InChIKey of (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?
The InChIKey is ZUYBUZQESBVOMM-OUKQBFOZSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h6-7,10-14,16-18,20,27H,3-5,8-9,15H2,1-2H3,(H4,31,32,33,35)/b13-12+.
What are the key properties of (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?
(E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one has a molecular weight of 526.64 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-cyclohexyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 45270501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).