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

C27H30N6O3 — CID 42627761

IUPAC(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESCCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
InChIKeyYGDVMSPWZQHNMB-NEQMZLFVSA-N
MW486.58 g/mol
LogP3.98
Rot. Bonds8

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

(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one (PubChem CID 42627761) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-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-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one
PubChem CID42627761
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one
SMILESCCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1
InChIKeyYGDVMSPWZQHNMB-NEQMZLFVSA-N
XLogP3.98
TPSA128.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

Ormetoprim
CID 23418
5-(2-Isopropyl-4,5-dimethoxybenzyl)pyrimidine-2,4-diamine
CID 11289644
5-[(3,4-Dimethoxy-5-propylphenyl)methyl]pyrimidine-2,4-diamine
CID 13953684
5-(3,4-Dimethoxy-5-propenyl-benzyl)-pyrimidine-2,4-diamine
CID 13953685
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
(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155517261
(4aS,8aR)-2-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155543093
(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
(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
1-(1-cyclopentylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)prop-2-en-1-one
CID 45267084
3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
CID 45268817

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-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-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one (CID 42627761) is (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-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-dimethoxyphenyl]-1-[(1S)-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-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one is CCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one?
The InChIKey is YGDVMSPWZQHNMB-NEQMZLFVSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-4-7-22-21-9-6-5-8-19(21)16-31-33(22)24(34)11-10-18-12-17(14-23(35-2)25(18)36-3)13-20-15-30-27(29)32-26(20)28/h5-6,8-12,14-16,22H,4,7,13H2,1-3H3,(H4,28,29,30,32)/b11-10+/t22-/m0/s1.
What are the key properties of (E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one?
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one has a molecular weight of 486.58 g/mol, XLogP of 3.98, 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]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-1H-phthalazin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 42627761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).