(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one

C61H72N12O6 — CID 160550626

IUPAC(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
SMILESCCCc1nc(N)nc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c(OC)c(OC)c1.CCCc1nc(N)nc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCC)c(OC)c(OC)c1
InChIInChI=1S/C31H36N6O3.C30H36N6O3/c1-6-9-25-24(30(32)36-31(33)35-25)16-20-15-21(29(40-5)27(17-20)39-4)12-13-28(38)37-26(14-19(2)3)23-11-8-7-10-22(23)18-34-37;1-5-9-24-23(29(31)35-30(32)34-24)16-19-15-20(28(39-4)26(17-19)38-3)13-14-27(37)36-25(10-6-2)22-12-8-7-11-21(22)18-33-36/h7-8,10-15,17-18,26H,6,9,16H2,1-5H3,(H4,32,33,35,36);7-8,11-15,17-18,25H,5-6,9-10,16H2,1-4H3,(H4,31,32,34,35)/b13-12+;14-13+
InChIKeyQYACXWCZGWIACV-PEOOKXQXSA-N
MW1069.32 g/mol
LogP10.03
Rot. Bonds19

About (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one

(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one (PubChem CID 160550626) has the molecular formula C61H72N12O6 and a molecular weight of 1069.32 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
PubChem CID160550626
Molecular FormulaC61H72N12O6
Molecular Weight1069.32 g/mol
Exact Mass1068.57
IUPAC Name(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one
SMILESCCCc1nc(N)nc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c(OC)c(OC)c1.CCCc1nc(N)nc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCC)c(OC)c(OC)c1
InChIInChI=1S/C31H36N6O3.C30H36N6O3/c1-6-9-25-24(30(32)36-31(33)35-25)16-20-15-21(29(40-5)27(17-20)39-4)12-13-28(38)37-26(14-19(2)3)23-11-8-7-10-22(23)18-34-37;1-5-9-24-23(29(31)35-30(32)34-24)16-19-15-20(28(39-4)26(17-19)38-3)13-14-27(37)36-25(10-6-2)22-12-8-7-11-21(22)18-33-36/h7-8,10-15,17-18,26H,6,9,16H2,1-5H3,(H4,32,33,35,36);7-8,11-15,17-18,25H,5-6,9-10,16H2,1-4H3,(H4,31,32,34,35)/b13-12+;14-13+
InChIKeyQYACXWCZGWIACV-PEOOKXQXSA-N
XLogP10.03
TPSA257.90 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.32
LogP ≤ 510.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one with MolForge

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Related Compounds

(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)-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-[(1S)-1-ethyl-1H-phthalazin-2-yl]prop-2-en-1-one
CID 53321988
[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]-2,3-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
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-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one
CID 70699408
[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-(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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one (CID 160550626) is (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one is CCCc1nc(N)nc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3C2C=C(C)C)c(OC)c(OC)c1.CCCc1nc(N)nc(N)c1Cc1cc(/C=C/C(=O)N2N=Cc3ccccc3C2CCC)c(OC)c(OC)c1.
What is the InChIKey of (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
The InChIKey is QYACXWCZGWIACV-PEOOKXQXSA-N. The full InChI is InChI=1S/C31H36N6O3.C30H36N6O3/c1-6-9-25-24(30(32)36-31(33)35-25)16-20-15-21(29(40-5)27(17-20)39-4)12-13-28(38)37-26(14-19(2)3)23-11-8-7-10-22(23)18-34-37;1-5-9-24-23(29(31)35-30(32)34-24)16-19-15-20(28(39-4)26(17-19)38-3)13-14-27(37)36-25(10-6-2)22-12-8-7-11-21(22)18-33-36/h7-8,10-15,17-18,26H,6,9,16H2,1-5H3,(H4,32,33,35,36);7-8,11-15,17-18,25H,5-6,9-10,16H2,1-4H3,(H4,31,32,34,35)/b13-12+;14-13+.
What are the key properties of (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one?
(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one has a molecular weight of 1069.32 g/mol, XLogP of 10.03, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-(2-methylprop-1-enyl)-1H-phthalazin-2-yl]prop-2-en-1-one;(E)-3-[5-[(2,4-diamino-6-propylpyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-(1-propyl-1H-phthalazin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 160550626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).