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

C27H28N6O3 — CID 70001426

IUPAC1-(1-cyclopropyl-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=CC(=O)N2N=Cc3ccccc3C2C2CC2)c1OC
InChIInChI=1S/C27H28N6O3/c1-35-22-13-16(12-20-14-30-27(29)32-26(20)28)11-18(25(22)36-2)9-10-23(34)33-24(17-7-8-17)21-6-4-3-5-19(21)15-31-33/h3-6,9-11,13-15,17,24H,7-8,12H2,1-2H3,(H4,28,29,30,32)
InChIKeyYTDKIZNQYWYALR-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.59
Rot. Bonds7

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

1-(1-cyclopropyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one (PubChem CID 70001426) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 1-(1-cyclopropyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-cyclopropyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one
PubChem CID70001426
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name1-(1-cyclopropyl-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=CC(=O)N2N=Cc3ccccc3C2C2CC2)c1OC
InChIInChI=1S/C27H28N6O3/c1-35-22-13-16(12-20-14-30-27(29)32-26(20)28)11-18(25(22)36-2)9-10-23(34)33-24(17-7-8-17)21-6-4-3-5-19(21)15-31-33/h3-6,9-11,13-15,17,24H,7-8,12H2,1-2H3,(H4,28,29,30,32)
InChIKeyYTDKIZNQYWYALR-UHFFFAOYSA-N
XLogP3.59
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
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-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one
CID 53321988
(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
(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
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
[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
[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
(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
(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
(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)-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

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?
The IUPAC name of 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) is 1-(1-cyclopropyl-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 1-(1-cyclopropyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?
The canonical SMILES for 1-(1-cyclopropyl-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=CC(=O)N2N=Cc3ccccc3C2C2CC2)c1OC.
What is the InChIKey of 1-(1-cyclopropyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?
The InChIKey is YTDKIZNQYWYALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-35-22-13-16(12-20-14-30-27(29)32-26(20)28)11-18(25(22)36-2)9-10-23(34)33-24(17-7-8-17)21-6-4-3-5-19(21)15-31-33/h3-6,9-11,13-15,17,24H,7-8,12H2,1-2H3,(H4,28,29,30,32).
What are the key properties of 1-(1-cyclopropyl-1H-phthalazin-2-yl)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-en-1-one?
1-(1-cyclopropyl-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 484.56 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 1-(1-cyclopropyl-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 70001426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).