methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate

C36H32N8O5 — CID 159034155

IUPACmethyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc3ccnc(N)n23)cc1.COC(=O)c1ccc(-c2ncc3ccnc(NCc4ccc(OC)cc4)n23)cc1
InChIInChI=1S/C22H20N4O3.C14H12N4O2/c1-28-19-9-3-15(4-10-19)13-25-22-23-12-11-18-14-24-20(26(18)22)16-5-7-17(8-6-16)21(27)29-2;1-20-13(19)10-4-2-9(3-5-10)12-17-8-11-6-7-16-14(15)18(11)12/h3-12,14H,13H2,1-2H3,(H,23,25);2-8H,1H3,(H2,15,16)
InChIKeyJVGCSKLARUFFSQ-UHFFFAOYSA-N
MW656.70 g/mol
LogP5.57
Rot. Bonds8

About methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate

methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate (PubChem CID 159034155) has the molecular formula C36H32N8O5 and a molecular weight of 656.70 g/mol. Its IUPAC name is methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate
PubChem CID159034155
Molecular FormulaC36H32N8O5
Molecular Weight656.70 g/mol
Exact Mass656.25
IUPAC Namemethyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc3ccnc(N)n23)cc1.COC(=O)c1ccc(-c2ncc3ccnc(NCc4ccc(OC)cc4)n23)cc1
InChIInChI=1S/C22H20N4O3.C14H12N4O2/c1-28-19-9-3-15(4-10-19)13-25-22-23-12-11-18-14-24-20(26(18)22)16-5-7-17(8-6-16)21(27)29-2;1-20-13(19)10-4-2-9(3-5-10)12-17-8-11-6-7-16-14(15)18(11)12/h3-12,14H,13H2,1-2H3,(H,23,25);2-8H,1H3,(H2,15,16)
InChIKeyJVGCSKLARUFFSQ-UHFFFAOYSA-N
XLogP5.57
TPSA160.26 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate with MolForge

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Related Compounds

2-[5-(3-Benzyl-2-methyl-3H-imidazol-4-yl)-pyrimidin-2-yl]-3-(2,3-dihydro-benzofuran-5-yl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11295833
7-(4-methoxyphenyl)-2-[4-(piperidin-1-ylcarbonyl)phenyl]-3H-imidazo[4,5-b]pyridine
CID 16122967
US10087188, Example 171
CID 121455893
4-(6-{[(4-methoxyphenyl)methyl]amino}-9-(propan-2-yl)-9H-purin-2-yl)benzaldehyde
CID 15604546
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706747
2-[[7-[3-(4-Methoxyphenyl)phenyl]imidazo[1,2-c]pyrimidin-5-yl]amino]pyridine-3-carboxamide
CID 137657878
N-[2-(4-methoxyphenyl)-6-phenylimidazo[1,2-a]pyrazin-8-yl]benzamide
CID 137659308
4-[[2-amino-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-N-(2-aminophenyl)benzamide
CID 162674252
N-hydroxy-4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]benzamide
CID 118366989
4-[8-Amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]benzamide
CID 44538899
[4-[8-Amino-3-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-phenylmethanone
CID 44538991
[4-(8-Amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-methoxyphenyl]-phenylmethanone
CID 57961035

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate?
The IUPAC name of methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate (CID 159034155) is methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate?
The canonical SMILES for methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate is COC(=O)c1ccc(-c2ncc3ccnc(N)n23)cc1.COC(=O)c1ccc(-c2ncc3ccnc(NCc4ccc(OC)cc4)n23)cc1.
What is the InChIKey of methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate?
The InChIKey is JVGCSKLARUFFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3.C14H12N4O2/c1-28-19-9-3-15(4-10-19)13-25-22-23-12-11-18-14-24-20(26(18)22)16-5-7-17(8-6-16)21(27)29-2;1-20-13(19)10-4-2-9(3-5-10)12-17-8-11-6-7-16-14(15)18(11)12/h3-12,14H,13H2,1-2H3,(H,23,25);2-8H,1H3,(H2,15,16).
What are the key properties of methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate?
methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate has a molecular weight of 656.70 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-aminoimidazo[1,5-c]pyrimidin-3-yl)benzoate;methyl 4-[5-[(4-methoxyphenyl)methylamino]imidazo[1,5-c]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 159034155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).