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

C26H28N6O3 — CID 53321988

IUPAC(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C26H28N6O3/c1-4-21-20-8-6-5-7-18(20)15-30-32(21)23(33)10-9-17-11-16(13-22(34-2)24(17)35-3)12-19-14-29-26(28)31-25(19)27/h5-11,13-15,21H,4,12H2,1-3H3,(H4,27,28,29,31)/b10-9+/t21-/m0/s1
InChIKeyXIZZHFSPMWESTN-GLCJEOIMSA-N
MW472.55 g/mol
LogP3.59
Rot. Bonds7

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 53321988) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one
PubChem CID53321988
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C26H28N6O3/c1-4-21-20-8-6-5-7-18(20)15-30-32(21)23(33)10-9-17-11-16(13-22(34-2)24(17)35-3)12-19-14-29-26(28)31-25(19)27/h5-11,13-15,21H,4,12H2,1-3H3,(H4,27,28,29,31)/b10-9+/t21-/m0/s1
InChIKeyXIZZHFSPMWESTN-GLCJEOIMSA-N
XLogP3.59
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[(4-methoxyphenyl)methyl]-1H-phthalazin-2-yl]prop-2-en-1-one
CID 66573352
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one
CID 70699408
1-(1-cyclopropyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
CID 70001426
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 66573438
5-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]pent-2-enenitrile
CID 54552176
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-[(E)-3-oxo-3-(1-propyl-1H-phthalazin-2-yl)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 118724625
[4-[2-[3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]phenyl]methyl hydrogen sulfate
CID 54291052
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 45272221
(E)-3-[5-[(2,4-diamino-6-ethylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 137347894
(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
CID 160550626
(1S)-2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-1-carbonitrile
CID 70167843
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-(3,5-dimethylphenyl)-1H-phthalazin-2-yl]propan-1-one
CID 146170543

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one (CID 53321988) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-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-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one is CC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one?
The InChIKey is XIZZHFSPMWESTN-GLCJEOIMSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-4-21-20-8-6-5-7-18(20)15-30-32(21)23(33)10-9-17-11-16(13-22(34-2)24(17)35-3)12-19-14-29-26(28)31-25(19)27/h5-11,13-15,21H,4,12H2,1-3H3,(H4,27,28,29,31)/b10-9+/t21-/m0/s1.
What are the key properties of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one?
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 472.55 g/mol, XLogP of 3.59, 7 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-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 53321988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).