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

C29H34N6O3 — CID 118724617

IUPAC(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
SMILESCCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC
InChIInChI=1S/C29H34N6O3/c1-4-9-24-23-11-8-7-10-21(23)18-33-35(24)26(36)13-12-20-14-19(15-22-17-32-29(31)34-28(22)30)16-25(37-5-2)27(20)38-6-3/h7-8,10-14,16-18,24H,4-6,9,15H2,1-3H3,(H4,30,31,32,34)/b13-12+
InChIKeyKGMAPBKHRTWDDE-OUKQBFOZSA-N
MW514.63 g/mol
LogP4.76
Rot. Bonds10

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one (PubChem CID 118724617) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-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]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
PubChem CID118724617
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
SMILESCCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC
InChIInChI=1S/C29H34N6O3/c1-4-9-24-23-11-8-7-10-21(23)18-33-35(24)26(36)13-12-20-14-19(15-22-17-32-29(31)34-28(22)30)16-25(37-5-2)27(20)38-6-3/h7-8,10-14,16-18,24H,4-6,9,15H2,1-3H3,(H4,30,31,32,34)/b13-12+
InChIKeyKGMAPBKHRTWDDE-OUKQBFOZSA-N
XLogP4.76
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.76
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

2,4-Pyrimidinediamine, 5-((3-methoxy-4-(phenylmethoxy)phenyl)methyl)-
CID 463124
5-[[4-Methoxy-3-(phenylmethoxy)phenyl]methyl]-2,4-pyrimidinediamine
CID 11450525
(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
5-(4-(Benzyloxy)-3-ethoxybenzyl)pyrimidine-2,4-diamine
CID 11046337
5-[[3-Ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 11234309
5-[3-Ethoxy-4-(3-phenoxy-propoxy)-benzyl]-pyrimidine-2,4-diamine
CID 11383848
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
(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
5-[3-Methoxy-4-(3-phenoxy-propoxy)-benzyl]-pyrimidine-2,4-diamine
CID 11383435
5-[[4-Methoxy-3-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 23470802
(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-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]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one (CID 118724617) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-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]-2,3-diethoxyphenyl]-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]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one is CCCC1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OCC)c1OCC.
What is the InChIKey of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The InChIKey is KGMAPBKHRTWDDE-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-4-9-24-23-11-8-7-10-21(23)18-33-35(24)26(36)13-12-20-14-19(15-22-17-32-29(31)34-28(22)30)16-25(37-5-2)27(20)38-6-3/h7-8,10-14,16-18,24H,4-6,9,15H2,1-3H3,(H4,30,31,32,34)/b13-12+.
What are the key properties of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one has a molecular weight of 514.63 g/mol, XLogP of 4.76, 10 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-diethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 118724617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).