(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

C30H28N6O3 — CID 70699408

IUPAC(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
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2ccccc2)c1OC
InChIInChI=1S/C30H28N6O3/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/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1
InChIKeyNFQBNKYRVDDBSW-QSRYBZNWSA-N
MW520.59 g/mol
LogP4.23
Rot. Bonds7

About (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

(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 (PubChem CID 70699408) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70699408
Molecular FormulaC30H28N6O3
Molecular Weight520.59 g/mol
Exact Mass520.22
IUPAC Name(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
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2ccccc2)c1OC
InChIInChI=1S/C30H28N6O3/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/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1
InChIKeyNFQBNKYRVDDBSW-QSRYBZNWSA-N
XLogP4.23
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[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]-2,3-dimethoxyphenyl]-1-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one
CID 53321988
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
(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-(dimethoxymethyl)-3-methoxyphenyl]-1-[1-(4-hydroxyphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 45272221
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
(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one
CID 70266244
[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
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
(E)-1-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-3-[1-(4-phenylphenyl)-1H-phthalazin-2-yl]prop-2-en-1-one
CID 23299828
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2N=Cc3ccccc3[C@@H]2c2ccccc2)c1OC.
What is the InChIKey of (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?
The InChIKey is NFQBNKYRVDDBSW-QSRYBZNWSA-N. The full InChI is InChI=1S/C30H28N6O3/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/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 520.59 g/mol, XLogP of 4.23, 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-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 70699408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).