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

C29H32N6O3 — CID 118724620

IUPAC(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESCCOc1c(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)cc(Cc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C29H32N6O3/c1-5-38-27-20(13-19(15-25(27)37-4)14-22-16-32-29(31)34-28(22)30)10-11-26(36)35-24(12-18(2)3)23-9-7-6-8-21(23)17-33-35/h6-13,15-17,24H,5,14H2,1-4H3,(H4,30,31,32,34)/b11-10+
InChIKeyNIPCRLDNBPRUDF-ZHACJKMWSA-N
MW512.61 g/mol
LogP4.54
Rot. Bonds8

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 118724620) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
PubChem CID118724620
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESCCOc1c(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)cc(Cc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C29H32N6O3/c1-5-38-27-20(13-19(15-25(27)37-4)14-22-16-32-29(31)34-28(22)30)10-11-26(36)35-24(12-18(2)3)23-9-7-6-8-21(23)17-33-35/h6-13,15-17,24H,5,14H2,1-4H3,(H4,30,31,32,34)/b11-10+
InChIKeyNIPCRLDNBPRUDF-ZHACJKMWSA-N
XLogP4.54
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one (CID 118724620) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-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-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one is CCOc1c(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)cc(Cc2cnc(N)nc2N)cc1OC.
What is the InChIKey of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one?
The InChIKey is NIPCRLDNBPRUDF-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-38-27-20(13-19(15-25(27)37-4)14-22-16-32-29(31)34-28(22)30)10-11-26(36)35-24(12-18(2)3)23-9-7-6-8-21(23)17-33-35/h6-13,15-17,24H,5,14H2,1-4H3,(H4,30,31,32,34)/b11-10+.
What are the key properties of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one?
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 512.61 g/mol, XLogP of 4.54, 8 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-ethoxy-3-methoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 118724620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).