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

C26H28N6O3 — CID 45267934

IUPAC(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
SMILESCCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIInChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+
InChIKeyDYKJZIGXLIOJIF-MDZDMXLPSA-N
MW472.55 g/mol
LogP3.68
Rot. Bonds7

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one (PubChem CID 45267934) 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]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
PubChem CID45267934
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
SMILESCCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC
InChIInChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+
InChIKeyDYKJZIGXLIOJIF-MDZDMXLPSA-N
XLogP3.68
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one (CID 45267934) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one is CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(O)c1OC.
What is the InChIKey of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The InChIKey is DYKJZIGXLIOJIF-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-3-6-21-20-8-5-4-7-18(20)15-30-32(21)23(34)10-9-17-11-16(13-22(33)24(17)35-2)12-19-14-29-26(28)31-25(19)27/h4-5,7-11,13-15,21,33H,3,6,12H2,1-2H3,(H4,27,28,29,31)/b10-9+.
What are the key properties of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one has a molecular weight of 472.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 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]-3-hydroxy-2-methoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 45267934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).